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Bisanthene++ (C28H14++)
Molecular Formula
C28H14++
Mass
350.109550 u.
InChIKey
RGRVHYRLOKMHBA-UHFFFAOYSA-N
InChI
1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q+2
Related Molecules
Electronic States :

Task: FREQUENCIES C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.137431

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007954 b
0.007539 c
0.003870

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

Hydrogen(H, 1, 1)

D95V**

30

Hydrogen(H, 1, 1)

D95V**

31

Hydrogen(H, 1, 1)

D95V**

32

Hydrogen(H, 1, 1)

D95V**

33

Hydrogen(H, 1, 1)

D95V**

34

Hydrogen(H, 1, 1)

D95V**

35

Hydrogen(H, 1, 1)

D95V**

36

Hydrogen(H, 1, 1)

D95V**

37

Hydrogen(H, 1, 1)

D95V**

38

Hydrogen(H, 1, 1)

D95V**

39

Hydrogen(H, 1, 1)

D95V**

40

Hydrogen(H, 1, 1)

D95V**

41

Hydrogen(H, 1, 1)

D95V**

42

Hydrogen(H, 1, 1)

D95V**