Vibrational Frequencies calculated at CID/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' |
3468 |
3227 |
2.89 |
|
|
|
| 2 |
A' |
3117 |
2900 |
36.02 |
|
|
|
| 3 |
A' |
3016 |
2806 |
76.15 |
|
|
|
| 4 |
A' |
1780 |
1656 |
16.95 |
|
|
|
| 5 |
A' |
1603 |
1492 |
8.81 |
|
|
|
| 6 |
A' |
1535 |
1428 |
1.01 |
|
|
|
| 7 |
A' |
1208 |
1124 |
8.55 |
|
|
|
| 8 |
A' |
1049 |
976 |
4.79 |
|
|
|
| 9 |
A' |
804 |
749 |
212.27 |
|
|
|
| 10 |
A" |
3559 |
3311 |
1.75 |
|
|
|
| 11 |
A" |
3154 |
2934 |
31.03 |
|
|
|
| 12 |
A" |
1625 |
1512 |
1.33 |
|
|
|
| 13 |
A" |
1405 |
1307 |
0.33 |
|
|
|
| 14 |
A" |
1006 |
936 |
0.02 |
|
|
|
| 15 |
A" |
331 |
308 |
53.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14329.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 13334.0 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.