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 |
A' |
3868 |
3668 |
53.08 |
48.80 |
0.22 |
0.37 |
| 2 |
A' |
3499 |
3319 |
0.52 |
100.46 |
0.08 |
0.15 |
| 3 |
A' |
1672 |
1586 |
16.66 |
5.04 |
0.50 |
0.67 |
| 4 |
A' |
1408 |
1335 |
25.82 |
2.06 |
0.48 |
0.65 |
| 5 |
A' |
1161 |
1101 |
135.42 |
0.78 |
0.59 |
0.74 |
| 6 |
A' |
952 |
903 |
11.36 |
11.41 |
0.16 |
0.28 |
| 7 |
A" |
3595 |
3410 |
5.74 |
44.08 |
0.75 |
0.86 |
| 8 |
A" |
1342 |
1272 |
0.09 |
3.25 |
0.75 |
0.86 |
| 9 |
A" |
415 |
394 |
171.79 |
1.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8955.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8493.7 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.