Vibrational Frequencies calculated at CCD/6-31+G**
| 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' |
3379 |
3184 |
0.01 |
|
|
|
| 2 |
A' |
3270 |
3082 |
2.58 |
|
|
|
| 3 |
A' |
1765 |
1663 |
119.94 |
|
|
|
| 4 |
A' |
1452 |
1368 |
3.18 |
|
|
|
| 5 |
A' |
1238 |
1167 |
192.17 |
|
|
|
| 6 |
A' |
978 |
922 |
43.47 |
|
|
|
| 7 |
A' |
723 |
682 |
38.54 |
|
|
|
| 8 |
A' |
437 |
412 |
2.62 |
|
|
|
| 9 |
A' |
379 |
357 |
0.12 |
|
|
|
| 10 |
A" |
857 |
808 |
65.04 |
|
|
|
| 11 |
A" |
730 |
688 |
0.36 |
|
|
|
| 12 |
A" |
511 |
482 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7860.9 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7407.3 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.