Vibrational Frequencies calculated at MP2/3-21G
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' |
3250 |
3102 |
1.00 |
|
|
|
2 |
A' |
1274 |
1216 |
53.77 |
|
|
|
3 |
A' |
942 |
900 |
7.30 |
|
|
|
4 |
A' |
422 |
403 |
5.01 |
|
|
|
5 |
A" |
1395 |
1332 |
24.56 |
|
|
|
6 |
A" |
955 |
912 |
45.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4119.3 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3931.9 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.