Vibrational Frequencies calculated at CISD/LANL2DZ
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 |
3022 |
2786 |
56.70 |
|
|
|
2 |
A1 |
1696 |
1563 |
45.08 |
|
|
|
3 |
A1 |
1540 |
1419 |
19.06 |
|
|
|
4 |
B1 |
1190 |
1097 |
11.44 |
|
|
|
5 |
B2 |
3106 |
2863 |
114.53 |
|
|
|
6 |
B2 |
1261 |
1162 |
8.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5907.3 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5445.3 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.