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' |
3507 |
3401 |
|
|
|
|
| 2 |
A' |
3141 |
3046 |
|
|
|
|
| 3 |
A' |
1815 |
1760 |
|
|
|
|
| 4 |
A' |
1458 |
1414 |
|
|
|
|
| 5 |
A' |
1030 |
999 |
|
|
|
|
| 6 |
A' |
921 |
893 |
|
|
|
|
| 7 |
A' |
753 |
731 |
|
|
|
|
| 8 |
A' |
316 |
306 |
|
|
|
|
| 9 |
A" |
3215 |
3118 |
|
|
|
|
| 10 |
A" |
878 |
851 |
|
|
|
|
| 11 |
A" |
690 |
669 |
|
|
|
|
| 12 |
A" |
320 |
310 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9021.1 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8748.7 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.