Vibrational Frequencies calculated at MP2/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3140 |
3031 |
13.86 |
|
|
|
| 2 |
A1 |
1442 |
1392 |
1.33 |
|
|
|
| 3 |
A1 |
547 |
528 |
3.07 |
|
|
|
| 4 |
A1 |
168 |
162 |
0.02 |
|
|
|
| 5 |
A2 |
1141 |
1102 |
0.00 |
|
|
|
| 6 |
B1 |
3248 |
3136 |
1.44 |
|
|
|
| 7 |
B1 |
827 |
798 |
9.11 |
|
|
|
| 8 |
B2 |
1280 |
1235 |
73.15 |
|
|
|
| 9 |
B2 |
626 |
604 |
74.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6209.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5993.8 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.