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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Circumovalene (C66H20)
Molecular Formula
C66H20
Mass
812.156501 u.
InChIKey
RWGPZJNNMXXFQT-UHFFFAOYSA-N
InChI
1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H
Related Molecules
Electronic States :

Task: FREQUENCIES C66H20/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-2528.098951

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.001735 b
0.001249 c
0.000726

Vibration Analisys

Harmonic: link
Anharmonic: None

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Carbon(C, 6, 12)

D95V**

18

Carbon(C, 6, 12)

D95V**

19

Carbon(C, 6, 12)

D95V**

20

Carbon(C, 6, 12)

D95V**

21

Carbon(C, 6, 12)

D95V**

22

Carbon(C, 6, 12)

D95V**

23

Carbon(C, 6, 12)

D95V**

24

Carbon(C, 6, 12)

D95V**

25

Carbon(C, 6, 12)

D95V**

26

Carbon(C, 6, 12)

D95V**

27

Carbon(C, 6, 12)

D95V**

28

Carbon(C, 6, 12)

D95V**

29

Carbon(C, 6, 12)

D95V**

30

Carbon(C, 6, 12)

D95V**

31

Carbon(C, 6, 12)

D95V**

32

Carbon(C, 6, 12)

D95V**

33

Carbon(C, 6, 12)

D95V**

34

Carbon(C, 6, 12)

D95V**

35

Carbon(C, 6, 12)

D95V**

36

Carbon(C, 6, 12)

D95V**

37

Carbon(C, 6, 12)

D95V**

38

Carbon(C, 6, 12)

D95V**

39

Carbon(C, 6, 12)

D95V**

40

Carbon(C, 6, 12)

D95V**

41

Carbon(C, 6, 12)

D95V**

42

Carbon(C, 6, 12)

D95V**

43

Carbon(C, 6, 12)

D95V**

44

Carbon(C, 6, 12)

D95V**

45

Carbon(C, 6, 12)

D95V**

46

Carbon(C, 6, 12)

D95V**

47

Carbon(C, 6, 12)

D95V**

48

Carbon(C, 6, 12)

D95V**

49

Carbon(C, 6, 12)

D95V**

50

Carbon(C, 6, 12)

D95V**

51

Carbon(C, 6, 12)

D95V**

52

Carbon(C, 6, 12)

D95V**

53

Carbon(C, 6, 12)

D95V**

54

Carbon(C, 6, 12)

D95V**

55

Carbon(C, 6, 12)

D95V**

56

Carbon(C, 6, 12)

D95V**

57

Carbon(C, 6, 12)

D95V**

58

Carbon(C, 6, 12)

D95V**

59

Carbon(C, 6, 12)

D95V**

60

Carbon(C, 6, 12)

D95V**

61

Carbon(C, 6, 12)

D95V**

62

Carbon(C, 6, 12)

D95V**

63

Carbon(C, 6, 12)

D95V**

64

Carbon(C, 6, 12)

D95V**

65

Carbon(C, 6, 12)

D95V**

66

Carbon(C, 6, 12)

D95V**

67

Hydrogen(H, 1, 1)

D95V**

68

Hydrogen(H, 1, 1)

D95V**

69

Hydrogen(H, 1, 1)

D95V**

70

Hydrogen(H, 1, 1)

D95V**

71

Hydrogen(H, 1, 1)

D95V**

72

Hydrogen(H, 1, 1)

D95V**

73

Hydrogen(H, 1, 1)

D95V**

74

Hydrogen(H, 1, 1)

D95V**

75

Hydrogen(H, 1, 1)

D95V**

76

Hydrogen(H, 1, 1)

D95V**

77

Hydrogen(H, 1, 1)

D95V**

78

Hydrogen(H, 1, 1)

D95V**

79

Hydrogen(H, 1, 1)

D95V**

80

Hydrogen(H, 1, 1)

D95V**

81

Hydrogen(H, 1, 1)

D95V**

82

Hydrogen(H, 1, 1)

D95V**

83

Hydrogen(H, 1, 1)

D95V**

84

Hydrogen(H, 1, 1)

D95V**

85

Hydrogen(H, 1, 1)

D95V**

86

Hydrogen(H, 1, 1)

D95V**