Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3328 |
2959 |
8.25 |
|
|
|
| 2 |
A' |
1380 |
1226 |
98.78 |
|
|
|
| 3 |
A' |
1205 |
1072 |
79.81 |
|
|
|
| 4 |
A' |
823 |
732 |
89.46 |
|
|
|
| 5 |
A' |
570 |
506 |
13.90 |
|
|
|
| 6 |
A' |
398 |
354 |
0.50 |
|
|
|
| 7 |
A" |
1504 |
1337 |
55.26 |
|
|
|
| 8 |
A" |
1285 |
1142 |
32.52 |
|
|
|
| 9 |
A" |
342 |
304 |
5.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5417.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4815.7 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.