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 |
2405 |
2331 |
104.20 |
|
|
|
2 |
A1 |
875 |
848 |
60.87 |
|
|
|
3 |
A1 |
414 |
401 |
101.43 |
|
|
|
4 |
E |
1074 |
1041 |
215.93 |
|
|
|
4 |
E |
1074 |
1041 |
215.93 |
|
|
|
5 |
E |
900 |
872 |
49.15 |
|
|
|
5 |
E |
900 |
872 |
49.15 |
|
|
|
6 |
E |
307 |
298 |
19.16 |
|
|
|
6 |
E |
307 |
298 |
19.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4128.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4000.9 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.