Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3091 |
3030 |
0.00 |
|
|
|
2 |
Ag |
3068 |
3008 |
0.00 |
|
|
|
3 |
Ag |
1990 |
1951 |
0.00 |
|
|
|
4 |
Ag |
1489 |
1460 |
0.00 |
|
|
|
5 |
Ag |
1391 |
1364 |
0.00 |
|
|
|
6 |
Ag |
1163 |
1140 |
0.00 |
|
|
|
7 |
Ag |
1027 |
1007 |
0.00 |
|
|
|
8 |
Ag |
835 |
819 |
0.00 |
|
|
|
9 |
Ag |
528 |
518 |
0.00 |
|
|
|
10 |
Ag |
227 |
223 |
0.00 |
|
|
|
11 |
Au |
3131 |
3070 |
17.79 |
|
|
|
12 |
Au |
1003 |
983 |
0.06 |
|
|
|
13 |
Au |
905 |
888 |
31.07 |
|
|
|
14 |
Au |
474 |
465 |
2.96 |
|
|
|
15 |
Au |
349 |
342 |
7.28 |
|
|
|
16 |
Au |
82 |
81 |
0.43 |
|
|
|
17 |
Bg |
3131 |
3070 |
0.00 |
|
|
|
18 |
Bg |
1005 |
985 |
0.00 |
|
|
|
19 |
Bg |
862 |
845 |
0.00 |
|
|
|
20 |
Bg |
656 |
643 |
0.00 |
|
|
|
21 |
Bg |
313 |
307 |
0.00 |
|
|
|
22 |
Bu |
3100 |
3039 |
14.07 |
|
|
|
23 |
Bu |
3068 |
3008 |
52.16 |
|
|
|
24 |
Bu |
2021 |
1981 |
73.09 |
|
|
|
25 |
Bu |
1453 |
1425 |
1.15 |
|
|
|
26 |
Bu |
1262 |
1237 |
13.03 |
|
|
|
27 |
Bu |
1099 |
1078 |
3.47 |
|
|
|
28 |
Bu |
836 |
819 |
103.60 |
|
|
|
29 |
Bu |
537 |
526 |
19.55 |
|
|
|
30 |
Bu |
119 |
116 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20106.3 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19712.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.292 |
|
|
|
2 |
C |
-0.292 |
|
|
|
3 |
C |
0.326 |
|
|
|
4 |
C |
0.326 |
|
|
|
5 |
C |
-0.542 |
|
|
|
6 |
C |
-0.542 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.172 |
|
|
|
11 |
H |
0.172 |
|
|
|
12 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.075 |
2.966 |
0.000 |
y |
2.966 |
-30.822 |
0.000 |
z |
0.000 |
0.000 |
-35.410 |
|
Traceless |
| x | y | z |
x |
-0.959 |
2.966 |
0.000 |
y |
2.966 |
3.921 |
0.000 |
z |
0.000 |
0.000 |
-2.962 |
|
Polar |
3z2-r2 | -5.923 |
x2-y2 | -3.253 |
xy | 2.966 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.815 |
6.331 |
0.000 |
y |
6.331 |
20.438 |
0.000 |
z |
0.000 |
0.000 |
4.973 |
<r2> (average value of r
2) Å
2
<r2> |
245.593 |
(<r2>)1/2 |
15.671 |