Vibrational Frequencies calculated at CCSD/6-31+G**
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 |
3271 |
3055 |
8.39 |
|
|
|
2 |
A |
1346 |
1257 |
58.81 |
|
|
|
3 |
A |
1171 |
1094 |
209.03 |
|
|
|
4 |
A |
890 |
831 |
53.31 |
|
|
|
5 |
A |
800 |
747 |
26.93 |
|
|
|
6 |
A |
410 |
383 |
2.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3944.6 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 3683.5 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.