Vibrational Frequencies calculated at CCD/6-31G
| 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 |
3131 |
3004 |
12.76 |
|
|
|
| 2 |
A1 |
1557 |
1494 |
1.74 |
|
|
|
| 3 |
A1 |
1043 |
1001 |
0.34 |
|
|
|
| 4 |
B1 |
1019 |
978 |
79.52 |
|
|
|
| 5 |
B2 |
3230 |
3099 |
12.34 |
|
|
|
| 6 |
B2 |
1063 |
1020 |
5.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5521.3 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5297.7 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.