Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
3150 |
3020 |
6.02 |
99.85 |
0.05 |
0.09 |
| 2 |
A1 |
1452 |
1392 |
0.00 |
6.10 |
0.68 |
0.81 |
| 3 |
A1 |
727 |
698 |
11.24 |
16.68 |
0.06 |
0.12 |
| 4 |
A1 |
289 |
278 |
0.43 |
3.87 |
0.42 |
0.59 |
| 5 |
A2 |
1181 |
1133 |
0.00 |
1.88 |
0.75 |
0.86 |
| 6 |
B1 |
3240 |
3107 |
0.34 |
46.38 |
0.75 |
0.86 |
| 7 |
B1 |
909 |
872 |
1.18 |
0.45 |
0.75 |
0.86 |
| 8 |
B2 |
1286 |
1233 |
38.98 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
777 |
745 |
129.28 |
4.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6505.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6238.7 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.