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' |
3775 |
3622 |
92.20 |
|
|
|
| 2 |
A' |
1813 |
1740 |
357.83 |
|
|
|
| 3 |
A' |
1406 |
1349 |
280.94 |
|
|
|
| 4 |
A' |
1363 |
1308 |
77.14 |
|
|
|
| 5 |
A' |
938 |
900 |
151.91 |
|
|
|
| 6 |
A' |
678 |
650 |
1.44 |
|
|
|
| 7 |
A' |
597 |
573 |
10.03 |
|
|
|
| 8 |
A" |
791 |
759 |
17.61 |
|
|
|
| 9 |
A" |
487 |
467 |
125.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5924.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5683.7 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.