Vibrational Frequencies calculated at QCISD/3-21G
| 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' |
3469 |
3362 |
11.37 |
|
|
|
| 2 |
A' |
3220 |
3121 |
8.06 |
|
|
|
| 3 |
A' |
3117 |
3021 |
2.02 |
|
|
|
| 4 |
A' |
1623 |
1573 |
2.76 |
|
|
|
| 5 |
A' |
1475 |
1429 |
7.07 |
|
|
|
| 6 |
A' |
1318 |
1278 |
69.21 |
|
|
|
| 7 |
A' |
1188 |
1151 |
7.87 |
|
|
|
| 8 |
A' |
847 |
821 |
40.20 |
|
|
|
| 9 |
A' |
495 |
480 |
10.07 |
|
|
|
| 10 |
A" |
994 |
963 |
44.38 |
|
|
|
| 11 |
A" |
778 |
754 |
0.73 |
|
|
|
| 12 |
A" |
356 |
345 |
164.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9440.1 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9149.3 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.