Vibrational Frequencies calculated at MP2/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3617 |
3154 |
0.18 |
|
|
|
| 2 |
A1 |
2286 |
1993 |
3984.81 |
|
|
|
| 3 |
A1 |
1417 |
1235 |
1.87 |
|
|
|
| 4 |
A1 |
431 |
376 |
67.73 |
|
|
|
| 5 |
E |
3878 |
3381 |
3.21 |
|
|
|
| 5 |
E |
3878 |
3381 |
3.21 |
|
|
|
| 6 |
E |
1897 |
1654 |
5.84 |
|
|
|
| 6 |
E |
1897 |
1654 |
5.84 |
|
|
|
| 7 |
E |
1318 |
1149 |
117.89 |
|
|
|
| 7 |
E |
1318 |
1149 |
117.89 |
|
|
|
| 8 |
E |
397 |
346 |
18.29 |
|
|
|
| 8 |
E |
397 |
346 |
18.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11365.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9909.3 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.