Vibrational Frequencies calculated at MP4/3-21G
| 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' |
3267 |
3168 |
|
|
|
|
| 2 |
A' |
3156 |
3061 |
|
|
|
|
| 3 |
A' |
2964 |
2875 |
|
|
|
|
| 4 |
A' |
1528 |
1482 |
|
|
|
|
| 5 |
A' |
1479 |
1434 |
|
|
|
|
| 6 |
A' |
1311 |
1271 |
|
|
|
|
| 7 |
A' |
1042 |
1010 |
|
|
|
|
| 8 |
A' |
969 |
940 |
|
|
|
|
| 9 |
A' |
500 |
485 |
|
|
|
|
| 10 |
A" |
1046 |
1014 |
|
|
|
|
| 11 |
A" |
797 |
773 |
|
|
|
|
| 12 |
A" |
521 |
505 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9289.4 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9008.8 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.