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' |
3475 |
3262 |
3.93 |
|
|
|
| 2 |
A' |
3229 |
3030 |
33.84 |
|
|
|
| 3 |
A' |
3123 |
2932 |
33.10 |
|
|
|
| 4 |
A' |
1758 |
1650 |
15.69 |
|
|
|
| 5 |
A' |
1539 |
1445 |
4.23 |
|
|
|
| 6 |
A' |
1425 |
1337 |
40.92 |
|
|
|
| 7 |
A' |
1104 |
1036 |
37.58 |
|
|
|
| 8 |
A" |
1195 |
1122 |
54.08 |
|
|
|
| 9 |
A" |
1104 |
1036 |
14.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8975.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8424.6 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.