Vibrational Frequencies calculated at QCISD/3-21G
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 |
3371 |
3267 |
14.76 |
|
|
|
2 |
A1 |
1386 |
1344 |
77.76 |
|
|
|
3 |
A1 |
592 |
574 |
10.20 |
|
|
|
4 |
E |
3474 |
3367 |
46.98 |
|
|
|
4 |
E |
3474 |
3367 |
46.98 |
|
|
|
5 |
E |
1757 |
1703 |
43.30 |
|
|
|
5 |
E |
1757 |
1703 |
43.30 |
|
|
|
6 |
E |
841 |
815 |
51.21 |
|
|
|
6 |
E |
841 |
815 |
51.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8747.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8477.8 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.