Vibrational Frequencies calculated at B97D3/6-311G*
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 |
3158 |
3158 |
0.00 |
|
|
|
2 |
Ag |
1583 |
1583 |
0.00 |
|
|
|
3 |
Ag |
1179 |
1179 |
0.00 |
|
|
|
4 |
Ag |
1077 |
1077 |
0.00 |
|
|
|
5 |
Ag |
736 |
736 |
0.00 |
|
|
|
6 |
Ag |
322 |
322 |
0.00 |
|
|
|
7 |
Au |
916 |
916 |
0.00 |
|
|
|
8 |
Au |
407 |
407 |
0.00 |
|
|
|
9 |
B1g |
785 |
785 |
0.00 |
|
|
|
10 |
B1u |
3143 |
3143 |
5.38 |
|
|
|
11 |
B1u |
1478 |
1478 |
105.88 |
|
|
|
12 |
B1u |
1074 |
1074 |
114.48 |
|
|
|
13 |
B1u |
1006 |
1006 |
77.10 |
|
|
|
14 |
B1u |
526 |
526 |
48.11 |
|
|
|
15 |
B2g |
910 |
910 |
0.00 |
|
|
|
16 |
B2g |
676 |
676 |
0.00 |
|
|
|
17 |
B2g |
283 |
283 |
0.00 |
|
|
|
18 |
B2u |
3157 |
3157 |
12.65 |
|
|
|
19 |
B2u |
1399 |
1399 |
5.49 |
|
|
|
20 |
B2u |
1318 |
1318 |
0.04 |
|
|
|
21 |
B2u |
1109 |
1109 |
4.80 |
|
|
|
22 |
B2u |
219 |
219 |
0.57 |
|
|
|
23 |
B3g |
3144 |
3144 |
0.00 |
|
|
|
24 |
B3g |
1579 |
1579 |
0.00 |
|
|
|
25 |
B3g |
1295 |
1295 |
0.00 |
|
|
|
26 |
B3g |
629 |
629 |
0.00 |
|
|
|
27 |
B3g |
355 |
355 |
0.00 |
|
|
|
28 |
B3u |
787 |
787 |
53.93 |
|
|
|
29 |
B3u |
476 |
476 |
25.74 |
|
|
|
30 |
B3u |
97 |
97 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17409.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17409.5 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.150 |
|
|
|
2 |
C |
-0.150 |
|
|
|
3 |
C |
-0.104 |
|
|
|
4 |
C |
-0.104 |
|
|
|
5 |
C |
-0.104 |
|
|
|
6 |
C |
-0.104 |
|
|
|
7 |
Cl |
-0.070 |
|
|
|
8 |
Cl |
-0.070 |
|
|
|
9 |
H |
0.214 |
|
|
|
10 |
H |
0.214 |
|
|
|
11 |
H |
0.214 |
|
|
|
12 |
H |
0.214 |
|
|
|
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 |
-63.013 |
0.000 |
0.000 |
y |
0.000 |
-52.523 |
0.000 |
z |
0.000 |
0.000 |
-66.139 |
|
Traceless |
| x | y | z |
x |
-3.682 |
0.000 |
0.000 |
y |
0.000 |
12.053 |
0.000 |
z |
0.000 |
0.000 |
-8.371 |
|
Polar |
3z2-r2 | -16.742 |
x2-y2 | -10.490 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.100 |
0.000 |
0.000 |
y |
0.000 |
12.139 |
0.000 |
z |
0.000 |
0.000 |
20.619 |
<r2> (average value of r
2) Å
2
<r2> |
468.647 |
(<r2>)1/2 |
21.648 |