Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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' |
3944 |
3683 |
80.27 |
|
|
|
| 2 |
A' |
3315 |
3095 |
4.15 |
|
|
|
| 3 |
A' |
3186 |
2975 |
3.28 |
|
|
|
| 4 |
A' |
1758 |
1641 |
1.94 |
|
|
|
| 5 |
A' |
1502 |
1403 |
12.62 |
|
|
|
| 6 |
A' |
1397 |
1305 |
85.40 |
|
|
|
| 7 |
A' |
1230 |
1148 |
8.00 |
|
|
|
| 8 |
A' |
975 |
910 |
97.65 |
|
|
|
| 9 |
A' |
551 |
515 |
6.02 |
|
|
|
| 10 |
A" |
980 |
915 |
37.82 |
|
|
|
| 11 |
A" |
807 |
754 |
4.02 |
|
|
|
| 12 |
A" |
385 |
359 |
147.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10015.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 9351.2 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.