Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3317 |
3113 |
3.08 |
|
|
|
| 2 |
A' |
3294 |
3092 |
3.61 |
|
|
|
| 3 |
A' |
3223 |
3025 |
0.19 |
|
|
|
| 4 |
A' |
1716 |
1610 |
32.05 |
|
|
|
| 5 |
A' |
1454 |
1364 |
8.66 |
|
|
|
| 6 |
A' |
1319 |
1238 |
28.24 |
|
|
|
| 7 |
A' |
1054 |
989 |
8.29 |
|
|
|
| 8 |
A' |
615 |
577 |
20.52 |
|
|
|
| 9 |
A' |
355 |
334 |
0.11 |
|
|
|
| 10 |
A" |
989 |
929 |
44.64 |
|
|
|
| 11 |
A" |
932 |
874 |
22.92 |
|
|
|
| 12 |
A" |
603 |
566 |
12.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9435.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8856.0 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.