Vibrational Frequencies calculated at CISD/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' |
3325 |
3107 |
4.27 |
|
|
|
| 2 |
A' |
3274 |
3059 |
9.76 |
|
|
|
| 3 |
A' |
3234 |
3022 |
0.82 |
|
|
|
| 4 |
A' |
1772 |
1656 |
60.96 |
|
|
|
| 5 |
A' |
1524 |
1424 |
3.09 |
|
|
|
| 6 |
A' |
1414 |
1321 |
0.34 |
|
|
|
| 7 |
A' |
1216 |
1136 |
50.98 |
|
|
|
| 8 |
A' |
982 |
918 |
27.42 |
|
|
|
| 9 |
A' |
489 |
457 |
4.58 |
|
|
|
| 10 |
A" |
1034 |
966 |
26.21 |
|
|
|
| 11 |
A" |
972 |
909 |
72.90 |
|
|
|
| 12 |
A" |
753 |
703 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9994.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9338.4 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.