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C60H2 test2 (C60H2)
Molecular Formula
C60H2
Mass
722.015650 u.
InChIKey
CBHOTRSNINLUNP-XIXRPRMCSA-N
InChI
1S/C60H2/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59/h1-2H/t1-,2+
Related Molecules
Electronic States :

Task: FREQUENCIES C60H2/0 DFT+D/B3LYP/6-31G**/AUTO

Energy
(eV)
-2287.468454

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
6-31G**

Rotational Constants
(cm-1)

a
0.002792 b
0.002751 c
0.002732

Dipole Moments
(Debye)

mu_x
-2.065700 mu_y
0.000000 mu_z
0.138000

Vibration Analisys

Harmonic: link
Anharmonic: None

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

6-31G**

2

Carbon(C, 6, 12)

6-31G**

3

Carbon(C, 6, 12)

6-31G**

4

Carbon(C, 6, 12)

6-31G**

5

Carbon(C, 6, 12)

6-31G**

6

Carbon(C, 6, 12)

6-31G**

7

Carbon(C, 6, 12)

6-31G**

8

Carbon(C, 6, 12)

6-31G**

9

Carbon(C, 6, 12)

6-31G**

10

Carbon(C, 6, 12)

6-31G**

11

Carbon(C, 6, 12)

6-31G**

12

Carbon(C, 6, 12)

6-31G**

13

Carbon(C, 6, 12)

6-31G**

14

Carbon(C, 6, 12)

6-31G**

15

Carbon(C, 6, 12)

6-31G**

16

Carbon(C, 6, 12)

6-31G**

17

Carbon(C, 6, 12)

6-31G**

18

Carbon(C, 6, 12)

6-31G**

19

Carbon(C, 6, 12)

6-31G**

20

Carbon(C, 6, 12)

6-31G**

21

Carbon(C, 6, 12)

6-31G**

22

Carbon(C, 6, 12)

6-31G**

23

Carbon(C, 6, 12)

6-31G**

24

Carbon(C, 6, 12)

6-31G**

25

Carbon(C, 6, 12)

6-31G**

26

Carbon(C, 6, 12)

6-31G**

27

Carbon(C, 6, 12)

6-31G**

28

Carbon(C, 6, 12)

6-31G**

29

Carbon(C, 6, 12)

6-31G**

30

Carbon(C, 6, 12)

6-31G**

31

Carbon(C, 6, 12)

6-31G**

32

Carbon(C, 6, 12)

6-31G**

33

Carbon(C, 6, 12)

6-31G**

34

Carbon(C, 6, 12)

6-31G**

35

Carbon(C, 6, 12)

6-31G**

36

Carbon(C, 6, 12)

6-31G**

37

Carbon(C, 6, 12)

6-31G**

38

Carbon(C, 6, 12)

6-31G**

39

Carbon(C, 6, 12)

6-31G**

40

Carbon(C, 6, 12)

6-31G**

41

Carbon(C, 6, 12)

6-31G**

42

Carbon(C, 6, 12)

6-31G**

43

Carbon(C, 6, 12)

6-31G**

44

Carbon(C, 6, 12)

6-31G**

45

Carbon(C, 6, 12)

6-31G**

46

Carbon(C, 6, 12)

6-31G**

47

Carbon(C, 6, 12)

6-31G**

48

Carbon(C, 6, 12)

6-31G**

49

Carbon(C, 6, 12)

6-31G**

50

Carbon(C, 6, 12)

6-31G**

51

Carbon(C, 6, 12)

6-31G**

52

Carbon(C, 6, 12)

6-31G**

53

Carbon(C, 6, 12)

6-31G**

54

Carbon(C, 6, 12)

6-31G**

55

Carbon(C, 6, 12)

6-31G**

56

Carbon(C, 6, 12)

6-31G**

57

Carbon(C, 6, 12)

6-31G**

58

Carbon(C, 6, 12)

6-31G**

59

Carbon(C, 6, 12)

6-31G**

60

Carbon(C, 6, 12)

6-31G**

61

Hydrogen(H, 1, 1)

6-31G**

62

Hydrogen(H, 1, 1)

6-31G**