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' |
3644 |
3239 |
6.31 |
|
|
|
| 2 |
A' |
3477 |
3090 |
33.72 |
|
|
|
| 3 |
A' |
1794 |
1595 |
52.86 |
|
|
|
| 4 |
A' |
1551 |
1379 |
5.95 |
|
|
|
| 5 |
A' |
1350 |
1200 |
106.34 |
|
|
|
| 6 |
A' |
1036 |
921 |
5.68 |
|
|
|
| 7 |
A' |
729 |
648 |
26.59 |
|
|
|
| 8 |
A' |
413 |
367 |
1.76 |
|
|
|
| 9 |
A' |
354 |
315 |
2.17 |
|
|
|
| 10 |
A" |
890 |
791 |
27.37 |
|
|
|
| 11 |
A" |
777 |
691 |
0.05 |
|
|
|
| 12 |
A" |
510 |
453 |
3.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8262.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7344.7 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.