Vibrational Frequencies calculated at QCISD/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 |
A1 |
3207 |
3070 |
11.89 |
|
|
|
2 |
A1 |
2152 |
2061 |
436.30 |
|
|
|
3 |
A1 |
1464 |
1402 |
36.03 |
|
|
|
4 |
A1 |
1211 |
1160 |
1.11 |
|
|
|
5 |
B1 |
573 |
549 |
5.52 |
|
|
|
6 |
B1 |
348 |
333 |
158.39 |
|
|
|
7 |
B2 |
3340 |
3197 |
0.42 |
|
|
|
8 |
B2 |
1143 |
1094 |
1.61 |
|
|
|
9 |
B2 |
417 |
399 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6926.9 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6631.8 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.