Vibrational Frequencies calculated at QCISD(T)/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 |
2906 |
2771 |
|
|
|
|
| 2 |
A1 |
1693 |
1614 |
|
|
|
|
| 3 |
A1 |
1522 |
1452 |
|
|
|
|
| 4 |
B1 |
1178 |
1123 |
|
|
|
|
| 5 |
B2 |
2960 |
2823 |
|
|
|
|
| 6 |
B2 |
1280 |
1221 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5769.4 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5502.2 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.