Vibrational Frequencies calculated at MP2/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 |
3058 |
2904 |
13.44 |
201.27 |
0.00 |
0.00 |
2 |
A1 |
1155 |
1097 |
0.00 |
94.53 |
0.20 |
0.33 |
3 |
A1 |
612 |
581 |
88.58 |
11.13 |
0.16 |
0.28 |
4 |
A1 |
303 |
288 |
14.06 |
21.11 |
0.12 |
0.21 |
5 |
E |
3153 |
2994 |
9.76 |
97.40 |
0.75 |
0.86 |
5 |
E |
3153 |
2994 |
9.76 |
97.40 |
0.75 |
0.86 |
6 |
E |
1463 |
1389 |
0.12 |
0.22 |
0.75 |
0.86 |
6 |
E |
1463 |
1389 |
0.12 |
0.22 |
0.75 |
0.86 |
7 |
E |
575 |
546 |
72.83 |
7.82 |
0.75 |
0.86 |
7 |
E |
575 |
546 |
72.83 |
7.82 |
0.75 |
0.86 |
8 |
E |
109 |
104 |
30.68 |
1.38 |
0.75 |
0.86 |
8 |
E |
109 |
104 |
30.68 |
1.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7863.3 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7467.8 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.