Vibrational Frequencies calculated at QCISD/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 |
2989 |
2897 |
0.04 |
|
|
|
| 2 |
A1 |
1566 |
1518 |
6.78 |
|
|
|
| 3 |
A1 |
1436 |
1391 |
3.76 |
|
|
|
| 4 |
B1 |
999 |
969 |
45.90 |
|
|
|
| 5 |
B2 |
3039 |
2946 |
21.29 |
|
|
|
| 6 |
B2 |
987 |
956 |
5.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5508.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5338.3 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.