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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Circumcoronene- (C54H18-)
Molecular Formula
C54H18-
Mass
666.140851 u.
InChIKey
XTJAJGVVKDPQHQ-UHFFFAOYSA-N
InChI
1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H/q-1
Related Molecules
Electronic States :

Task: FREQUENCIES C54H18-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-2069.462799

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.002196 b
0.002188 c
0.001096

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

Hydrogen(H, 1, 1)

D95V**

56

Hydrogen(H, 1, 1)

D95V**

57

Hydrogen(H, 1, 1)

D95V**

58

Hydrogen(H, 1, 1)

D95V**

59

Hydrogen(H, 1, 1)

D95V**

60

Hydrogen(H, 1, 1)

D95V**

61

Hydrogen(H, 1, 1)

D95V**

62

Hydrogen(H, 1, 1)

D95V**

63

Hydrogen(H, 1, 1)

D95V**

64

Hydrogen(H, 1, 1)

D95V**

65

Hydrogen(H, 1, 1)

D95V**

66

Hydrogen(H, 1, 1)

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**