Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3276 |
3111 |
0.17 |
|
|
|
| 2 |
A' |
3193 |
3031 |
2.05 |
|
|
|
| 3 |
A' |
2439 |
2316 |
80.38 |
|
|
|
| 4 |
A' |
1467 |
1393 |
2.45 |
|
|
|
| 5 |
A' |
1047 |
994 |
23.57 |
|
|
|
| 6 |
A' |
1010 |
959 |
4.03 |
|
|
|
| 7 |
A' |
751 |
713 |
0.78 |
|
|
|
| 8 |
A" |
929 |
882 |
32.79 |
|
|
|
| 9 |
A" |
872 |
828 |
35.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7492.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7112.9 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.