Vibrational Frequencies calculated at CCD/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' |
3530 |
3376 |
14.86 |
|
|
|
| 2 |
A' |
3382 |
3235 |
0.96 |
|
|
|
| 3 |
A' |
2762 |
2642 |
154.01 |
|
|
|
| 4 |
A' |
1791 |
1713 |
18.08 |
|
|
|
| 5 |
A' |
1453 |
1390 |
34.56 |
|
|
|
| 6 |
A' |
1379 |
1319 |
14.71 |
|
|
|
| 7 |
A' |
1104 |
1056 |
19.46 |
|
|
|
| 8 |
A" |
1175 |
1124 |
9.12 |
|
|
|
| 9 |
A" |
925 |
885 |
263.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8750.6 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8370.0 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.