Vibrational Frequencies calculated at MP3/cc-pVTZ
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 |
1995 |
1885 |
473.73 |
|
|
|
2 |
A1 |
1163 |
1099 |
139.79 |
|
|
|
3 |
A1 |
921 |
870 |
187.65 |
|
|
|
4 |
A1 |
771 |
728 |
74.39 |
|
|
|
5 |
B1 |
827 |
782 |
40.43 |
|
|
|
6 |
B1 |
307 |
290 |
81.67 |
|
|
|
7 |
B2 |
1279 |
1208 |
471.90 |
|
|
|
8 |
B2 |
831 |
785 |
49.72 |
|
|
|
9 |
B2 |
603 |
570 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4348.7 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4108.3 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.