Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
3208 |
3109 |
17.89 |
|
|
|
2 |
A' |
1147 |
1112 |
98.08 |
|
|
|
3 |
A' |
1045 |
1013 |
4.17 |
|
|
|
4 |
A' |
531 |
515 |
4.37 |
|
|
|
5 |
A" |
1331 |
1290 |
40.35 |
|
|
|
6 |
A" |
1162 |
1126 |
271.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4211.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4082.1 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.