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 |
A1 |
3143 |
3027 |
15.75 |
|
|
|
| 2 |
A1 |
1446 |
1393 |
1.07 |
|
|
|
| 3 |
A1 |
533 |
514 |
2.68 |
|
|
|
| 4 |
A1 |
165 |
159 |
0.05 |
|
|
|
| 5 |
A2 |
1141 |
1099 |
0.00 |
|
|
|
| 6 |
B1 |
3251 |
3131 |
3.15 |
|
|
|
| 7 |
B1 |
824 |
793 |
9.63 |
|
|
|
| 8 |
B2 |
1276 |
1229 |
61.28 |
|
|
|
| 9 |
B2 |
613 |
590 |
58.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6195.5 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5966.9 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.