Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
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 |
3109 |
2961 |
25.98 |
|
|
|
2 |
A1 |
1506 |
1434 |
2.71 |
|
|
|
3 |
A1 |
1103 |
1050 |
3.29 |
|
|
|
4 |
B1 |
1027 |
978 |
42.02 |
|
|
|
5 |
B2 |
3203 |
3051 |
5.31 |
|
|
|
6 |
B2 |
1015 |
967 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5481.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5221.0 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.