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' |
3829 |
3594 |
19.23 |
|
|
|
| 2 |
A' |
3204 |
3007 |
29.58 |
|
|
|
| 3 |
A' |
3071 |
2883 |
47.33 |
|
|
|
| 4 |
A' |
1573 |
1476 |
3.29 |
|
|
|
| 5 |
A' |
1539 |
1445 |
5.53 |
|
|
|
| 6 |
A' |
1432 |
1344 |
33.75 |
|
|
|
| 7 |
A' |
1124 |
1055 |
17.86 |
|
|
|
| 8 |
A' |
1095 |
1028 |
97.83 |
|
|
|
| 9 |
A" |
3130 |
2938 |
67.60 |
|
|
|
| 10 |
A" |
1560 |
1464 |
2.04 |
|
|
|
| 11 |
A" |
1206 |
1132 |
0.95 |
|
|
|
| 12 |
A" |
346 |
325 |
136.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11554.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10845.2 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.