Vibrational Frequencies calculated at MP4/6-31G*
| 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' |
3754 |
3668 |
|
|
|
|
| 2 |
A' |
3163 |
3090 |
|
|
|
|
| 3 |
A' |
3022 |
2952 |
|
|
|
|
| 4 |
A' |
1556 |
1520 |
|
|
|
|
| 5 |
A' |
1521 |
1485 |
|
|
|
|
| 6 |
A' |
1416 |
1383 |
|
|
|
|
| 7 |
A' |
1100 |
1075 |
|
|
|
|
| 8 |
A' |
1073 |
1048 |
|
|
|
|
| 9 |
A" |
3081 |
3010 |
|
|
|
|
| 10 |
A" |
1543 |
1507 |
|
|
|
|
| 11 |
A" |
1190 |
1162 |
|
|
|
|
| 12 |
A" |
350 |
342 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11384.3 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 11121.3 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.