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' |
3361 |
3157 |
1.06 |
|
|
|
| 2 |
A' |
3306 |
3105 |
2.12 |
|
|
|
| 3 |
A' |
3196 |
3002 |
1.50 |
|
|
|
| 4 |
A' |
1870 |
1756 |
4.31 |
|
|
|
| 5 |
A' |
1460 |
1371 |
7.33 |
|
|
|
| 6 |
A' |
1115 |
1047 |
8.10 |
|
|
|
| 7 |
A' |
765 |
718 |
19.27 |
|
|
|
| 8 |
A" |
1056 |
992 |
108.87 |
|
|
|
| 9 |
A" |
977 |
918 |
17.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8553.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8033.2 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.