Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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' |
3667 |
3447 |
28.33 |
71.11 |
0.65 |
0.79 |
| 2 |
A' |
3522 |
3310 |
0.26 |
161.61 |
0.21 |
0.34 |
| 3 |
A' |
3031 |
2849 |
90.13 |
105.61 |
0.40 |
0.57 |
| 4 |
A' |
1709 |
1606 |
16.07 |
12.39 |
0.50 |
0.67 |
| 5 |
A' |
1472 |
1384 |
11.77 |
15.53 |
0.30 |
0.46 |
| 6 |
A' |
1426 |
1340 |
14.70 |
5.39 |
0.54 |
0.70 |
| 7 |
A' |
1083 |
1018 |
20.32 |
4.96 |
0.56 |
0.72 |
| 8 |
A" |
1200 |
1128 |
9.99 |
0.90 |
0.75 |
0.86 |
| 9 |
A" |
834 |
784 |
157.42 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8971.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8432.6 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.