Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
| 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' |
3228 |
3010 |
3.36 |
|
|
|
| 2 |
A' |
3174 |
2960 |
1.91 |
|
|
|
| 3 |
A' |
2023 |
1887 |
368.72 |
|
|
|
| 4 |
A' |
1554 |
1449 |
1.63 |
|
|
|
| 5 |
A' |
1261 |
1176 |
14.01 |
|
|
|
| 6 |
A' |
881 |
822 |
506.17 |
|
|
|
| 7 |
A' |
778 |
726 |
80.17 |
|
|
|
| 8 |
A' |
501 |
468 |
51.17 |
|
|
|
| 9 |
A" |
3326 |
3102 |
0.96 |
|
|
|
| 10 |
A" |
1184 |
1104 |
8.06 |
|
|
|
| 11 |
A" |
997 |
930 |
11.24 |
|
|
|
| 12 |
A" |
360 |
336 |
3.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9632.9 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8983.7 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.