Vibrational Frequencies calculated at MP3/TZVP
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 |
3312 |
3097 |
43.13 |
|
|
|
2 |
A1 |
1682 |
1573 |
5.51 |
|
|
|
3 |
A1 |
1380 |
1291 |
0.03 |
|
|
|
4 |
A2 |
1292 |
1208 |
0.00 |
|
|
|
5 |
B2 |
3229 |
3020 |
56.59 |
|
|
|
6 |
B2 |
1571 |
1469 |
41.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6233.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5829.4 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.