Vibrational Frequencies calculated at MP3/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 |
3784 |
3539 |
57.51 |
|
|
|
2 |
A |
3591 |
3358 |
27.60 |
|
|
|
3 |
A |
1711 |
1600 |
130.05 |
|
|
|
4 |
A |
1648 |
1541 |
123.39 |
|
|
|
5 |
A |
1291 |
1208 |
101.62 |
|
|
|
6 |
A |
1130 |
1057 |
113.93 |
|
|
|
7 |
A |
697 |
652 |
6.87 |
|
|
|
8 |
A |
633 |
592 |
7.16 |
|
|
|
9 |
A |
396 |
371 |
331.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7440.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6958.0 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.