Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
3638 |
3455 |
30.11 |
|
|
|
2 |
A |
1262 |
1198 |
0.03 |
|
|
|
3 |
A |
895 |
850 |
11.70 |
|
|
|
4 |
A |
706 |
671 |
88.54 |
|
|
|
5 |
A |
536 |
509 |
0.61 |
|
|
|
6 |
B |
3637 |
3454 |
192.52 |
|
|
|
7 |
B |
2209 |
2098 |
643.21 |
|
|
|
8 |
B |
884 |
840 |
472.36 |
|
|
|
9 |
B |
544 |
517 |
95.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7155.1 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6795.2 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.