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' |
3275 |
3275 |
1.82 |
|
|
|
| 2 |
A' |
3208 |
3208 |
6.73 |
|
|
|
| 3 |
A' |
3123 |
3123 |
2.45 |
|
|
|
| 4 |
A' |
1735 |
1735 |
2.53 |
|
|
|
| 5 |
A' |
1506 |
1506 |
6.87 |
|
|
|
| 6 |
A' |
1158 |
1158 |
9.70 |
|
|
|
| 7 |
A' |
807 |
807 |
18.87 |
|
|
|
| 8 |
A" |
1070 |
1070 |
80.65 |
|
|
|
| 9 |
A" |
993 |
993 |
23.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8437.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8437.4 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.