Vibrational Frequencies calculated at MP2=FULL/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' |
3228 |
3067 |
0.09 |
|
|
|
| 2 |
A' |
3213 |
3053 |
4.25 |
|
|
|
| 3 |
A' |
2050 |
1948 |
319.80 |
|
|
|
| 4 |
A' |
1525 |
1449 |
6.70 |
|
|
|
| 5 |
A' |
1173 |
1114 |
11.88 |
|
|
|
| 6 |
A' |
790 |
750 |
611.00 |
|
|
|
| 7 |
A' |
581 |
552 |
167.88 |
|
|
|
| 8 |
A' |
467 |
444 |
15.54 |
|
|
|
| 9 |
A" |
3336 |
3170 |
5.57 |
|
|
|
| 10 |
A" |
1184 |
1125 |
4.86 |
|
|
|
| 11 |
A" |
964 |
916 |
10.69 |
|
|
|
| 12 |
A" |
376 |
357 |
7.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9442.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8971.5 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.