Vibrational Frequencies calculated at CCD/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 |
2960 |
2831 |
24.61 |
|
|
|
| 2 |
A1 |
1726 |
1651 |
19.94 |
|
|
|
| 3 |
A1 |
1577 |
1508 |
8.45 |
|
|
|
| 4 |
B1 |
1197 |
1145 |
6.53 |
|
|
|
| 5 |
B2 |
3021 |
2889 |
133.49 |
|
|
|
| 6 |
B2 |
1299 |
1243 |
12.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5889.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5633.0 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.