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 |
A' |
3598 |
3466 |
|
|
|
|
| 2 |
A' |
3442 |
3316 |
|
|
|
|
| 3 |
A' |
2931 |
2823 |
|
|
|
|
| 4 |
A' |
1711 |
1648 |
|
|
|
|
| 5 |
A' |
1435 |
1382 |
|
|
|
|
| 6 |
A' |
1409 |
1358 |
|
|
|
|
| 7 |
A' |
1078 |
1038 |
|
|
|
|
| 8 |
A" |
1159 |
1117 |
|
|
|
|
| 9 |
A" |
803 |
774 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8783.7 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8460.5 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.