Vibrational Frequencies calculated at QCISD/aug-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 |
A' |
3498 |
3366 |
29.00 |
|
|
|
2 |
A' |
1041 |
1002 |
37.64 |
|
|
|
3 |
A' |
644 |
620 |
0.79 |
|
|
|
4 |
A' |
296 |
284 |
0.08 |
|
|
|
5 |
A" |
1360 |
1309 |
0.30 |
|
|
|
6 |
A" |
738 |
710 |
33.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3788.1 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 3645.7 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.