Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
1374 |
1309 |
242.78 |
|
|
|
| 2 |
A1 |
751 |
716 |
75.19 |
|
|
|
| 3 |
A1 |
573 |
546 |
7.78 |
|
|
|
| 4 |
A1 |
541 |
516 |
29.23 |
|
|
|
| 5 |
A1 |
178 |
170 |
0.04 |
|
|
|
| 6 |
A2 |
528 |
503 |
0.00 |
|
|
|
| 7 |
B1 |
866 |
825 |
274.29 |
|
|
|
| 8 |
B1 |
526 |
501 |
25.17 |
|
|
|
| 9 |
B1 |
235 |
224 |
0.37 |
|
|
|
| 10 |
B2 |
824 |
785 |
524.18 |
|
|
|
| 11 |
B2 |
610 |
582 |
26.34 |
|
|
|
| 12 |
B2 |
536 |
511 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3771.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3593.3 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.