Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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' |
3226 |
3094 |
19.69 |
|
|
|
| 2 |
A' |
2358 |
2262 |
295.59 |
|
|
|
| 3 |
A' |
1419 |
1361 |
16.76 |
|
|
|
| 4 |
A' |
1137 |
1091 |
8.34 |
|
|
|
| 5 |
A' |
542 |
520 |
13.81 |
|
|
|
| 6 |
A' |
248 |
238 |
151.69 |
|
|
|
| 7 |
A" |
3370 |
3232 |
4.43 |
|
|
|
| 8 |
A" |
1112 |
1067 |
2.89 |
|
|
|
| 9 |
A" |
428 |
410 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6920.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6636.7 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.