Vibrational Frequencies calculated at MP2/6-31+G**
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' |
3752 |
3529 |
98.95 |
47.57 |
0.19 |
0.32 |
2 |
A' |
1871 |
1760 |
256.08 |
17.00 |
0.75 |
0.86 |
3 |
A' |
1347 |
1267 |
123.01 |
7.87 |
0.49 |
0.65 |
4 |
A' |
1325 |
1246 |
200.61 |
26.21 |
0.30 |
0.46 |
5 |
A' |
885 |
832 |
216.25 |
11.12 |
0.07 |
0.13 |
6 |
A' |
651 |
612 |
10.29 |
7.93 |
0.52 |
0.69 |
7 |
A' |
575 |
541 |
9.95 |
3.26 |
0.68 |
0.81 |
8 |
A" |
743 |
699 |
3.51 |
0.11 |
0.75 |
0.86 |
9 |
A" |
454 |
427 |
141.67 |
0.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5801.7 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5457.1 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.