Vibrational Frequencies calculated at MP2=FULL/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 |
2512 |
2382 |
69.71 |
|
|
|
2 |
A1 |
1302 |
1235 |
169.86 |
|
|
|
3 |
A1 |
1184 |
1123 |
2.02 |
|
|
|
4 |
E |
2497 |
2367 |
94.64 |
|
|
|
4 |
E |
2497 |
2367 |
94.64 |
|
|
|
5 |
E |
1158 |
1098 |
30.86 |
|
|
|
5 |
E |
1158 |
1098 |
30.86 |
|
|
|
6 |
E |
869 |
824 |
29.04 |
|
|
|
6 |
E |
869 |
824 |
29.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7022.8 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 6658.3 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.