Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVTZ
| 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 |
3067 |
2965 |
|
|
|
|
| 2 |
A1 |
3040 |
2939 |
|
|
|
|
| 3 |
A1 |
1414 |
1367 |
|
|
|
|
| 4 |
A1 |
1379 |
1333 |
|
|
|
|
| 5 |
A1 |
945 |
914 |
|
|
|
|
| 6 |
A2 |
273 |
264 |
|
|
|
|
| 7 |
E |
3169 |
3064 |
|
|
|
|
| 7 |
E |
3169 |
3064 |
|
|
|
|
| 8 |
E |
2994 |
2895 |
|
|
|
|
| 8 |
E |
2994 |
2894 |
|
|
|
|
| 9 |
E |
1527 |
1476 |
|
|
|
|
| 9 |
E |
1526 |
1476 |
|
|
|
|
| 10 |
E |
1495 |
1445 |
|
|
|
|
| 10 |
E |
1494 |
1445 |
|
|
|
|
| 11 |
E |
1249 |
1207 |
|
|
|
|
| 11 |
E |
1248 |
1207 |
|
|
|
|
| 12 |
E |
881 |
852 |
|
|
|
|
| 12 |
E |
881 |
852 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16373.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 15829.4 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.