Vibrational Frequencies calculated at QCISD/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 |
A' |
3627 |
3491 |
30.57 |
|
|
|
| 2 |
A' |
3490 |
3359 |
0.14 |
|
|
|
| 3 |
A' |
2944 |
2834 |
97.96 |
|
|
|
| 4 |
A' |
1709 |
1645 |
24.87 |
|
|
|
| 5 |
A' |
1434 |
1380 |
23.43 |
|
|
|
| 6 |
A' |
1409 |
1356 |
13.17 |
|
|
|
| 7 |
A' |
1078 |
1037 |
18.41 |
|
|
|
| 8 |
A" |
1154 |
1111 |
10.80 |
|
|
|
| 9 |
A" |
781 |
752 |
152.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8812.9 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8481.5 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.