Vibrational Frequencies calculated at MP2=FULL/aug-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 |
3211 |
3071 |
22.46 |
65.56 |
0.16 |
0.27 |
2 |
A1 |
1164 |
1114 |
94.20 |
6.48 |
0.02 |
0.03 |
3 |
A1 |
710 |
679 |
12.95 |
2.00 |
0.19 |
0.31 |
4 |
E |
1422 |
1360 |
42.19 |
1.56 |
0.75 |
0.86 |
4 |
E |
1422 |
1360 |
42.19 |
1.56 |
0.75 |
0.86 |
5 |
E |
1184 |
1132 |
298.11 |
1.87 |
0.75 |
0.86 |
5 |
E |
1184 |
1132 |
298.11 |
1.87 |
0.75 |
0.86 |
6 |
E |
515 |
492 |
2.34 |
0.71 |
0.75 |
0.86 |
6 |
E |
515 |
492 |
2.34 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5663.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 5416.3 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.