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' |
3916 |
3690 |
83.06 |
|
|
|
| 2 |
A' |
3338 |
3146 |
4.00 |
|
|
|
| 3 |
A' |
3209 |
3024 |
3.50 |
|
|
|
| 4 |
A' |
1752 |
1651 |
2.07 |
|
|
|
| 5 |
A' |
1492 |
1406 |
9.75 |
|
|
|
| 6 |
A' |
1382 |
1302 |
86.16 |
|
|
|
| 7 |
A' |
1214 |
1144 |
7.37 |
|
|
|
| 8 |
A' |
952 |
897 |
93.91 |
|
|
|
| 9 |
A' |
542 |
511 |
7.04 |
|
|
|
| 10 |
A" |
998 |
940 |
39.51 |
|
|
|
| 11 |
A" |
801 |
755 |
3.86 |
|
|
|
| 12 |
A" |
388 |
366 |
158.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9991.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 9414.8 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.