Vibrational Frequencies calculated at MP3/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 |
A1 |
2274 |
2156 |
69.34 |
|
|
|
2 |
A1 |
960 |
910 |
33.59 |
|
|
|
3 |
E |
2284 |
2165 |
119.37 |
|
|
|
3 |
E |
2284 |
2165 |
119.37 |
|
|
|
4 |
E |
1050 |
995 |
14.45 |
|
|
|
4 |
E |
1050 |
995 |
14.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4950.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4693.0 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.