Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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' |
3300 |
3166 |
5.98 |
|
|
|
| 2 |
A' |
1877 |
1801 |
65.48 |
|
|
|
| 3 |
A' |
1410 |
1352 |
136.15 |
|
|
|
| 4 |
A' |
1303 |
1250 |
179.79 |
|
|
|
| 5 |
A' |
1194 |
1146 |
131.45 |
|
|
|
| 6 |
A' |
944 |
905 |
62.50 |
|
|
|
| 7 |
A' |
628 |
603 |
3.46 |
|
|
|
| 8 |
A' |
488 |
468 |
2.44 |
|
|
|
| 9 |
A' |
229 |
219 |
4.92 |
|
|
|
| 10 |
A" |
792 |
760 |
26.17 |
|
|
|
| 11 |
A" |
582 |
558 |
1.36 |
|
|
|
| 12 |
A" |
315 |
302 |
5.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6529.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6264.7 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.