1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
|
$comment
Divinylbenzene, frequencies (analytic), RB3LYP/STO-3G
$end
$rem
jobtype = freq
method = b3lyp
basis = sto-3g
$end
$molecule
0 1
C -1.4152533224 0.2302217854 0.0000000000
C 1.4152533224 -0.2302217854 0.0000000000
C -0.4951331558 1.3144608674 0.0000000000
C 0.4951331558 -1.3144608674 0.0000000000
C 0.8894090436 1.0909493743 0.0000000000
C -0.8894090436 -1.0909493743 0.0000000000
H -0.8795511985 2.3437343748 0.0000000000
H 0.8795511985 -2.3437343748 0.0000000000
H 1.5779041557 1.9450061275 0.0000000000
H -1.5779041557 -1.9450061275 0.0000000000
C 2.8845844962 -0.5210893778 0.0000000000
C -2.8845844962 0.5210893778 0.0000000000
H 3.1403356810 -1.5919605685 0.0000000000
H -3.1403356810 1.5919605685 0.0000000000
C 3.8800428103 0.3822535424 0.0000000000
C -3.8800428103 -0.3822535424 0.0000000000
H 3.6946765858 1.4624389570 0.0000000000
H -3.6946765858 -1.4624389570 0.0000000000
H 4.9316453546 0.0711049543 0.0000000000
H -4.9316453546 -0.0711049543 0.0000000000
$end
|
