Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3220 |
3101 |
0.63 |
|
|
|
| 2 |
A' |
3174 |
3057 |
2.94 |
|
|
|
| 3 |
A' |
2038 |
1963 |
422.06 |
|
|
|
| 4 |
A' |
1489 |
1434 |
13.02 |
|
|
|
| 5 |
A' |
1141 |
1099 |
8.37 |
|
|
|
| 6 |
A' |
744 |
716 |
679.30 |
|
|
|
| 7 |
A' |
545 |
525 |
265.04 |
|
|
|
| 8 |
A' |
473 |
455 |
14.31 |
|
|
|
| 9 |
A" |
3317 |
3195 |
5.15 |
|
|
|
| 10 |
A" |
1158 |
1115 |
3.02 |
|
|
|
| 11 |
A" |
933 |
899 |
17.31 |
|
|
|
| 12 |
A" |
388 |
373 |
5.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9309.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8966.2 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.