Vibrational Frequencies calculated at MP3=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 |
A |
3785 |
3534 |
58.51 |
|
|
|
2 |
A |
3591 |
3353 |
28.13 |
|
|
|
3 |
A |
1712 |
1598 |
130.92 |
|
|
|
4 |
A |
1648 |
1539 |
124.64 |
|
|
|
5 |
A |
1292 |
1206 |
102.80 |
|
|
|
6 |
A |
1132 |
1057 |
114.25 |
|
|
|
7 |
A |
697 |
651 |
6.63 |
|
|
|
8 |
A |
634 |
592 |
6.69 |
|
|
|
9 |
A |
390 |
364 |
329.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7440.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6947.0 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.