Vibrational Frequencies calculated at QCISD(T)/6-311G*
| 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 |
3605 |
3471 |
|
|
|
|
| 2 |
A1 |
2545 |
2451 |
|
|
|
|
| 3 |
A1 |
1712 |
1648 |
|
|
|
|
| 4 |
A1 |
1361 |
1310 |
|
|
|
|
| 5 |
A1 |
1152 |
1109 |
|
|
|
|
| 6 |
A2 |
883 |
850 |
|
|
|
|
| 7 |
B1 |
1002 |
965 |
|
|
|
|
| 8 |
B1 |
602 |
580 |
|
|
|
|
| 9 |
B2 |
3704 |
3566 |
|
|
|
|
| 10 |
B2 |
2624 |
2527 |
|
|
|
|
| 11 |
B2 |
1153 |
1110 |
|
|
|
|
| 12 |
B2 |
751 |
723 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10546.7 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 10154.4 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.