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 |
A1 |
3059 |
2911 |
0.21 |
|
|
|
2 |
A1 |
2134 |
2031 |
29.70 |
|
|
|
3 |
A1 |
1421 |
1352 |
23.48 |
|
|
|
4 |
B1 |
1160 |
1104 |
30.26 |
|
|
|
5 |
B2 |
3132 |
2980 |
5.57 |
|
|
|
6 |
B2 |
953 |
907 |
9.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5929.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 5642.0 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.