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' |
3231 |
3112 |
|
|
|
|
| 2 |
A' |
3104 |
2990 |
|
|
|
|
| 3 |
A' |
2248 |
2165 |
|
|
|
|
| 4 |
A' |
1665 |
1604 |
|
|
|
|
| 5 |
A' |
1514 |
1458 |
|
|
|
|
| 6 |
A' |
1250 |
1204 |
|
|
|
|
| 7 |
A' |
926 |
892 |
|
|
|
|
| 8 |
A' |
621 |
598 |
|
|
|
|
| 9 |
A' |
248 |
238 |
|
|
|
|
| 10 |
A" |
1073 |
1034 |
|
|
|
|
| 11 |
A" |
760 |
732 |
|
|
|
|
| 12 |
A" |
345 |
332 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8491.7 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8179.2 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.