Vibrational Frequencies calculated at MP2/6-31G
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' |
3632 |
3475 |
116.18 |
|
|
|
2 |
A' |
2127 |
2036 |
29.91 |
|
|
|
3 |
A' |
1237 |
1183 |
127.13 |
|
|
|
4 |
A' |
974 |
932 |
72.80 |
|
|
|
5 |
A' |
337 |
322 |
17.04 |
|
|
|
6 |
A" |
336 |
322 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4321.5 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 4134.8 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.