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' |
3334 |
3129 |
5.84 |
|
|
|
| 2 |
A' |
1903 |
1787 |
58.83 |
|
|
|
| 3 |
A' |
1440 |
1351 |
127.09 |
|
|
|
| 4 |
A' |
1333 |
1251 |
167.94 |
|
|
|
| 5 |
A' |
1215 |
1141 |
114.52 |
|
|
|
| 6 |
A' |
964 |
905 |
61.07 |
|
|
|
| 7 |
A' |
628 |
589 |
3.72 |
|
|
|
| 8 |
A' |
487 |
457 |
2.77 |
|
|
|
| 9 |
A' |
229 |
215 |
5.00 |
|
|
|
| 10 |
A" |
779 |
731 |
28.36 |
|
|
|
| 11 |
A" |
554 |
520 |
2.80 |
|
|
|
| 12 |
A" |
313 |
293 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6588.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6184.3 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.