Vibrational Frequencies calculated at QCISD(T)/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 |
A' |
3862 |
3664 |
|
|
|
|
| 2 |
A' |
3127 |
2966 |
|
|
|
|
| 3 |
A' |
3007 |
2853 |
|
|
|
|
| 4 |
A' |
1523 |
1444 |
|
|
|
|
| 5 |
A' |
1487 |
1411 |
|
|
|
|
| 6 |
A' |
1394 |
1322 |
|
|
|
|
| 7 |
A' |
1095 |
1039 |
|
|
|
|
| 8 |
A' |
1064 |
1010 |
|
|
|
|
| 9 |
A" |
3062 |
2905 |
|
|
|
|
| 10 |
A" |
1508 |
1430 |
|
|
|
|
| 11 |
A" |
1179 |
1119 |
|
|
|
|
| 12 |
A" |
308 |
292 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11307.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 10726.6 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.