Vibrational Frequencies calculated at MP4/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' |
3817 |
3691 |
|
|
|
|
| 2 |
A' |
3183 |
3078 |
|
|
|
|
| 3 |
A' |
1774 |
1716 |
|
|
|
|
| 4 |
A' |
1347 |
1303 |
|
|
|
|
| 5 |
A' |
1051 |
1016 |
|
|
|
|
| 6 |
A' |
917 |
887 |
|
|
|
|
| 7 |
A' |
611 |
591 |
|
|
|
|
| 8 |
A' |
328 |
318 |
|
|
|
|
| 9 |
A" |
3278 |
3169 |
|
|
|
|
| 10 |
A" |
792 |
766 |
|
|
|
|
| 11 |
A" |
630 |
609 |
|
|
|
|
| 12 |
A" |
312 |
302 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9020.4 cm
-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8721.8 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.