Vibrational Frequencies calculated at QCISD(T)/TZVP
| 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 |
3016 |
2905 |
|
|
|
|
| 2 |
A1 |
1680 |
1618 |
|
|
|
|
| 3 |
A1 |
1411 |
1360 |
|
|
|
|
| 4 |
B1 |
977 |
941 |
|
|
|
|
| 5 |
B2 |
3083 |
2970 |
|
|
|
|
| 6 |
B2 |
956 |
921 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5561.5 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5356.8 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.