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' |
3193 |
3120 |
|
|
|
|
| 2 |
A' |
3094 |
3023 |
|
|
|
|
| 3 |
A' |
3014 |
2944 |
|
|
|
|
| 4 |
A' |
1531 |
1496 |
|
|
|
|
| 5 |
A' |
1517 |
1482 |
|
|
|
|
| 6 |
A' |
1453 |
1419 |
|
|
|
|
| 7 |
A' |
1090 |
1065 |
|
|
|
|
| 8 |
A' |
1018 |
995 |
|
|
|
|
| 9 |
A' |
455 |
445 |
|
|
|
|
| 10 |
A" |
3296 |
3219 |
|
|
|
|
| 11 |
A" |
3137 |
3065 |
|
|
|
|
| 12 |
A" |
1538 |
1502 |
|
|
|
|
| 13 |
A" |
1231 |
1203 |
|
|
|
|
| 14 |
A" |
829 |
810 |
|
|
|
|
| 15 |
A" |
145 |
142 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13271.0 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 12964.4 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.