Vibrational Frequencies calculated at MP4=FULL/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 |
A1 |
3182 |
3114 |
|
|
|
|
2 |
A1 |
2090 |
2046 |
|
|
|
|
3 |
A1 |
1478 |
1447 |
|
|
|
|
4 |
A1 |
1108 |
1084 |
|
|
|
|
5 |
B1 |
692 |
677 |
|
|
|
|
6 |
B1 |
548 |
537 |
|
|
|
|
7 |
B2 |
3269 |
3199 |
|
|
|
|
8 |
B2 |
1066 |
1043 |
|
|
|
|
9 |
B2 |
470 |
460 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6950.8 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6803.5 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.