Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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 |
2995 |
2880 |
0.00 |
|
|
|
2 |
Ag |
1573 |
1513 |
0.00 |
|
|
|
3 |
Ag |
1132 |
1088 |
0.00 |
|
|
|
4 |
Ag |
882 |
848 |
0.00 |
|
|
|
5 |
Au |
1130 |
1087 |
0.00 |
|
|
|
6 |
B1g |
1342 |
1291 |
0.00 |
|
|
|
7 |
B1g |
1017 |
978 |
0.00 |
|
|
|
8 |
B1u |
3030 |
2914 |
136.72 |
|
|
|
9 |
B1u |
1171 |
1126 |
15.22 |
|
|
|
10 |
B1u |
152 |
146 |
13.39 |
|
|
|
11 |
B2g |
3028 |
2912 |
0.00 |
|
|
|
12 |
B2g |
1120 |
1077 |
0.00 |
|
|
|
13 |
B2u |
1437 |
1382 |
13.92 |
|
|
|
14 |
B2u |
966 |
928 |
106.85 |
|
|
|
15 |
B3g |
1066 |
1025 |
0.00 |
|
|
|
16 |
B3u |
2980 |
2865 |
228.71 |
|
|
|
17 |
B3u |
1536 |
1477 |
13.50 |
|
|
|
18 |
B3u |
1096 |
1054 |
251.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13825.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13294.8 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.197 |
|
|
|
2 |
C |
0.197 |
|
|
|
3 |
O |
-0.314 |
|
|
|
4 |
O |
-0.314 |
|
|
|
5 |
H |
0.058 |
|
|
|
6 |
H |
0.058 |
|
|
|
7 |
H |
0.058 |
|
|
|
8 |
H |
0.058 |
|
|
|
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 |
-18.920 |
0.000 |
0.000 |
y |
0.000 |
-28.399 |
0.000 |
z |
0.000 |
0.000 |
-22.670 |
|
Traceless |
| x | y | z |
x |
6.614 |
0.000 |
0.000 |
y |
0.000 |
-7.604 |
0.000 |
z |
0.000 |
0.000 |
0.990 |
|
Polar |
3z2-r2 | 1.980 |
x2-y2 | 9.479 |
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 |
5.492 |
0.000 |
0.000 |
y |
0.000 |
3.642 |
0.000 |
z |
0.000 |
0.000 |
3.985 |
<r2> (average value of r
2) Å
2
<r2> |
56.599 |
(<r2>)1/2 |
7.523 |