Vibrational Frequencies calculated at MP2=FULL/cc-pCVDZ
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 |
3812 |
3639 |
13.85 |
|
|
|
2 |
A |
1443 |
1378 |
0.11 |
|
|
|
3 |
A |
922 |
880 |
1.29 |
|
|
|
4 |
A |
339 |
324 |
192.49 |
|
|
|
5 |
B |
3809 |
3636 |
57.41 |
|
|
|
6 |
B |
1307 |
1248 |
114.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5816.1 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5552.6 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.