Vibrational Frequencies calculated at MP3=FULL/3-21G*
| 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' |
3305 |
3305 |
17.91 |
|
|
|
| 2 |
A' |
3179 |
3179 |
34.67 |
|
|
|
| 3 |
A' |
3071 |
3071 |
33.92 |
|
|
|
| 4 |
A' |
1702 |
1702 |
4.14 |
|
|
|
| 5 |
A' |
1536 |
1536 |
0.94 |
|
|
|
| 6 |
A' |
1414 |
1414 |
60.37 |
|
|
|
| 7 |
A' |
1119 |
1119 |
49.34 |
|
|
|
| 8 |
A" |
1200 |
1200 |
51.00 |
|
|
|
| 9 |
A" |
1108 |
1108 |
20.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8817.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8817.3 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.