Vibrational Frequencies calculated at QCISD(T)/LANL2DZ
| 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 |
2935 |
2799 |
|
|
|
|
| 2 |
A1 |
1621 |
1546 |
|
|
|
|
| 3 |
A1 |
1480 |
1411 |
|
|
|
|
| 4 |
B1 |
1144 |
1091 |
|
|
|
|
| 5 |
B2 |
3019 |
2880 |
|
|
|
|
| 6 |
B2 |
1227 |
1170 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5712.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5448.4 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.