Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
3132 |
2974 |
24.80 |
|
|
|
2 |
A1 |
1516 |
1439 |
2.47 |
|
|
|
3 |
A1 |
1107 |
1051 |
2.93 |
|
|
|
4 |
B1 |
1040 |
987 |
42.64 |
|
|
|
5 |
B2 |
3208 |
3045 |
4.77 |
|
|
|
6 |
B2 |
1023 |
971 |
2.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5512.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5233.8 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.