Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3330 |
3128 |
0.98 |
|
|
|
| 2 |
A' |
3225 |
3029 |
3.53 |
|
|
|
| 3 |
A' |
2503 |
2351 |
116.94 |
|
|
|
| 4 |
A' |
1511 |
1419 |
1.19 |
|
|
|
| 5 |
A' |
1076 |
1010 |
42.06 |
|
|
|
| 6 |
A' |
1009 |
947 |
5.68 |
|
|
|
| 7 |
A' |
778 |
731 |
0.72 |
|
|
|
| 8 |
A" |
938 |
881 |
45.61 |
|
|
|
| 9 |
A" |
873 |
820 |
48.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7621.1 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7157.7 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.