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' |
3235 |
3089 |
|
|
|
|
| 2 |
A' |
3111 |
2970 |
|
|
|
|
| 3 |
A' |
2153 |
2056 |
|
|
|
|
| 4 |
A' |
1663 |
1588 |
|
|
|
|
| 5 |
A' |
1506 |
1438 |
|
|
|
|
| 6 |
A' |
1239 |
1183 |
|
|
|
|
| 7 |
A' |
925 |
883 |
|
|
|
|
| 8 |
A' |
602 |
575 |
|
|
|
|
| 9 |
A' |
236 |
225 |
|
|
|
|
| 10 |
A" |
1069 |
1020 |
|
|
|
|
| 11 |
A" |
767 |
732 |
|
|
|
|
| 12 |
A" |
337 |
322 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8421.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8040.5 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.