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 |
3170 |
3060 |
0.17 |
|
|
|
| 2 |
A1 |
1610 |
1554 |
69.00 |
|
|
|
| 3 |
A1 |
1436 |
1386 |
2.18 |
|
|
|
| 4 |
A1 |
528 |
509 |
11.16 |
|
|
|
| 5 |
A1 |
277 |
267 |
0.36 |
|
|
|
| 6 |
A2 |
682 |
658 |
0.00 |
|
|
|
| 7 |
B1 |
819 |
790 |
77.72 |
|
|
|
| 8 |
B1 |
397 |
383 |
2.02 |
|
|
|
| 9 |
B2 |
3292 |
3178 |
1.19 |
|
|
|
| 10 |
B2 |
1111 |
1072 |
92.60 |
|
|
|
| 11 |
B2 |
722 |
697 |
65.40 |
|
|
|
| 12 |
B2 |
358 |
345 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7200.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6950.4 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.