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' |
3272 |
3171 |
2.60 |
|
|
|
| 2 |
A' |
1836 |
1780 |
35.86 |
|
|
|
| 3 |
A' |
1418 |
1375 |
54.49 |
|
|
|
| 4 |
A' |
1308 |
1268 |
100.93 |
|
|
|
| 5 |
A' |
1174 |
1138 |
83.27 |
|
|
|
| 6 |
A' |
913 |
885 |
37.66 |
|
|
|
| 7 |
A' |
599 |
580 |
3.21 |
|
|
|
| 8 |
A' |
463 |
449 |
3.86 |
|
|
|
| 9 |
A' |
223 |
216 |
6.24 |
|
|
|
| 10 |
A" |
855 |
828 |
30.13 |
|
|
|
| 11 |
A" |
566 |
549 |
3.07 |
|
|
|
| 12 |
A" |
306 |
297 |
9.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6466.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6267.4 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.