Vibrational Frequencies calculated at MP2/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 |
A1 |
3116 |
2956 |
20.86 |
140.41 |
0.00 |
0.00 |
2 |
A1 |
1396 |
1324 |
11.06 |
0.16 |
0.14 |
0.25 |
3 |
A1 |
771 |
732 |
23.48 |
14.58 |
0.21 |
0.35 |
4 |
E |
3230 |
3063 |
2.58 |
49.17 |
0.75 |
0.86 |
4 |
E |
3230 |
3063 |
2.58 |
49.17 |
0.75 |
0.86 |
5 |
E |
1505 |
1427 |
5.72 |
5.33 |
0.75 |
0.86 |
5 |
E |
1505 |
1427 |
5.72 |
5.33 |
0.75 |
0.86 |
6 |
E |
1046 |
992 |
2.30 |
1.26 |
0.75 |
0.86 |
6 |
E |
1046 |
992 |
2.30 |
1.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8422.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7987.8 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.