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' |
3496 |
3108 |
12.36 |
|
|
|
| 2 |
A' |
1841 |
1636 |
9.55 |
|
|
|
| 3 |
A' |
1548 |
1376 |
44.68 |
|
|
|
| 4 |
A' |
1406 |
1250 |
60.73 |
|
|
|
| 5 |
A' |
1263 |
1123 |
15.63 |
|
|
|
| 6 |
A' |
957 |
851 |
13.10 |
|
|
|
| 7 |
A' |
613 |
545 |
2.45 |
|
|
|
| 8 |
A' |
450 |
400 |
2.28 |
|
|
|
| 9 |
A' |
210 |
187 |
1.62 |
|
|
|
| 10 |
A" |
806 |
716 |
9.07 |
|
|
|
| 11 |
A" |
519 |
461 |
4.06 |
|
|
|
| 12 |
A" |
301 |
268 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6705.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5960.2 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.