Vibrational Frequencies calculated at QCISD/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3241 |
3115 |
22.59 |
|
|
|
| 2 |
A' |
3129 |
3007 |
34.15 |
|
|
|
| 3 |
A' |
3018 |
2901 |
40.08 |
|
|
|
| 4 |
A' |
1669 |
1604 |
3.57 |
|
|
|
| 5 |
A' |
1502 |
1443 |
0.15 |
|
|
|
| 6 |
A' |
1389 |
1335 |
62.82 |
|
|
|
| 7 |
A' |
1105 |
1062 |
49.84 |
|
|
|
| 8 |
A" |
1175 |
1129 |
49.85 |
|
|
|
| 9 |
A" |
1087 |
1045 |
17.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8657.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8320.7 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.