Vibrational Frequencies calculated at CISD/CEP-121G*
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 |
3014 |
2778 |
60.23 |
|
|
|
2 |
A1 |
1833 |
1689 |
98.89 |
|
|
|
3 |
A1 |
1581 |
1458 |
9.50 |
|
|
|
4 |
B1 |
1228 |
1132 |
3.49 |
|
|
|
5 |
B2 |
3094 |
2852 |
127.85 |
|
|
|
6 |
B2 |
1298 |
1197 |
13.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6023.9 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5552.9 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.