Vibrational Frequencies calculated at MP2/3-21G
| 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' |
3286 |
3137 |
17.99 |
|
|
|
| 2 |
A' |
3194 |
3049 |
33.51 |
|
|
|
| 3 |
A' |
3077 |
2937 |
39.95 |
|
|
|
| 4 |
A' |
1680 |
1603 |
2.97 |
|
|
|
| 5 |
A' |
1507 |
1438 |
0.63 |
|
|
|
| 6 |
A' |
1379 |
1316 |
53.61 |
|
|
|
| 7 |
A' |
1115 |
1064 |
53.00 |
|
|
|
| 8 |
A" |
1199 |
1145 |
53.65 |
|
|
|
| 9 |
A" |
1119 |
1068 |
15.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8777.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 8378.5 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.