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' |
3503 |
3395 |
14.11 |
|
|
|
| 2 |
A' |
3330 |
3228 |
6.66 |
|
|
|
| 3 |
A' |
2747 |
2662 |
153.12 |
|
|
|
| 4 |
A' |
1774 |
1720 |
12.04 |
|
|
|
| 5 |
A' |
1442 |
1398 |
32.71 |
|
|
|
| 6 |
A' |
1330 |
1289 |
8.40 |
|
|
|
| 7 |
A' |
1091 |
1058 |
22.25 |
|
|
|
| 8 |
A" |
1155 |
1120 |
10.19 |
|
|
|
| 9 |
A" |
910 |
882 |
252.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8641.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8375.5 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.