Vibrational Frequencies calculated at QCISD(T)/6-31G*
| 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 |
3729 |
3577 |
|
|
|
|
| 2 |
A |
3154 |
3026 |
|
|
|
|
| 3 |
A |
3051 |
2927 |
|
|
|
|
| 4 |
A |
1580 |
1516 |
|
|
|
|
| 5 |
A |
1486 |
1426 |
|
|
|
|
| 6 |
A |
1431 |
1372 |
|
|
|
|
| 7 |
A |
1285 |
1232 |
|
|
|
|
| 8 |
A |
1164 |
1117 |
|
|
|
|
| 9 |
A |
1102 |
1057 |
|
|
|
|
| 10 |
A |
1052 |
1009 |
|
|
|
|
| 11 |
A |
545 |
523 |
|
|
|
|
| 12 |
A |
395 |
379 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9987.0 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 9580.6 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.