Vibrational Frequencies calculated at MP3=FULL/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' |
3322 |
3117 |
1.77 |
|
|
|
| 2 |
A' |
3261 |
3059 |
5.52 |
|
|
|
| 3 |
A' |
3166 |
2971 |
3.47 |
|
|
|
| 4 |
A' |
1832 |
1719 |
1.78 |
|
|
|
| 5 |
A' |
1464 |
1374 |
7.49 |
|
|
|
| 6 |
A' |
1121 |
1052 |
10.97 |
|
|
|
| 7 |
A' |
772 |
724 |
20.87 |
|
|
|
| 8 |
A" |
1053 |
988 |
83.05 |
|
|
|
| 9 |
A" |
977 |
917 |
12.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8483.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7959.9 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.