Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
3750 |
3568 |
43.45 |
|
|
|
| 2 |
A |
3611 |
3436 |
34.73 |
|
|
|
| 3 |
A |
3561 |
3388 |
8.52 |
|
|
|
| 4 |
A |
3113 |
2962 |
42.41 |
|
|
|
| 5 |
A |
1728 |
1644 |
248.93 |
|
|
|
| 6 |
A |
1624 |
1546 |
23.97 |
|
|
|
| 7 |
A |
1407 |
1339 |
19.38 |
|
|
|
| 8 |
A |
1341 |
1276 |
28.85 |
|
|
|
| 9 |
A |
1116 |
1062 |
122.73 |
|
|
|
| 10 |
A |
1098 |
1045 |
2.49 |
|
|
|
| 11 |
A |
1051 |
1000 |
0.28 |
|
|
|
| 12 |
A |
815 |
775 |
39.43 |
|
|
|
| 13 |
A |
578 |
550 |
158.27 |
|
|
|
| 14 |
A |
544 |
517 |
46.98 |
|
|
|
| 15 |
A |
406 |
386 |
157.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12871.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12247.3 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.