Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3321 |
3164 |
0.30 |
34.58 |
0.70 |
0.82 |
| 2 |
A' |
3253 |
3100 |
4.35 |
111.70 |
0.19 |
0.32 |
| 3 |
A' |
3211 |
3060 |
1.71 |
66.15 |
0.09 |
0.16 |
| 4 |
A' |
1703 |
1623 |
105.20 |
30.04 |
0.02 |
0.04 |
| 5 |
A' |
1417 |
1351 |
5.95 |
4.30 |
0.29 |
0.45 |
| 6 |
A' |
1337 |
1274 |
2.17 |
14.19 |
0.36 |
0.53 |
| 7 |
A' |
1176 |
1121 |
95.68 |
2.31 |
0.18 |
0.30 |
| 8 |
A' |
941 |
896 |
38.30 |
4.34 |
0.28 |
0.44 |
| 9 |
A' |
481 |
458 |
4.16 |
1.30 |
0.52 |
0.68 |
| 10 |
A" |
965 |
920 |
38.53 |
0.53 |
0.75 |
0.86 |
| 11 |
A" |
873 |
832 |
41.27 |
3.06 |
0.75 |
0.86 |
| 12 |
A" |
733 |
698 |
3.70 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9705.0 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9247.9 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.