Vibrational Frequencies calculated at MP2=FULL/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' |
3364 |
3159 |
11.23 |
|
|
|
| 2 |
A' |
1850 |
1737 |
67.65 |
|
|
|
| 3 |
A' |
1387 |
1302 |
108.30 |
|
|
|
| 4 |
A' |
1284 |
1206 |
212.40 |
|
|
|
| 5 |
A' |
1179 |
1107 |
155.25 |
|
|
|
| 6 |
A' |
936 |
879 |
59.74 |
|
|
|
| 7 |
A' |
616 |
578 |
3.74 |
|
|
|
| 8 |
A' |
478 |
448 |
2.95 |
|
|
|
| 9 |
A' |
230 |
216 |
4.79 |
|
|
|
| 10 |
A" |
768 |
721 |
37.85 |
|
|
|
| 11 |
A" |
555 |
521 |
0.62 |
|
|
|
| 12 |
A" |
307 |
288 |
5.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6475.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6081.7 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.