Vibrational Frequencies calculated at SVWN/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 |
2787 |
2755 |
66.41 |
|
|
|
2 |
A1 |
1820 |
1799 |
109.82 |
|
|
|
3 |
A1 |
1483 |
1466 |
7.30 |
|
|
|
4 |
B1 |
1160 |
1147 |
4.72 |
|
|
|
5 |
B2 |
2839 |
2806 |
147.67 |
|
|
|
6 |
B2 |
1228 |
1214 |
6.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5658.4 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 5593.4 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.