Vibrational Frequencies calculated at MP2=FULL/6-31G
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' |
3728 |
3542 |
44.62 |
83.38 |
0.65 |
0.78 |
2 |
A' |
3583 |
3404 |
96.99 |
162.71 |
0.16 |
0.28 |
3 |
A' |
3188 |
3029 |
19.42 |
113.43 |
0.37 |
0.54 |
4 |
A' |
1733 |
1646 |
137.48 |
4.47 |
0.73 |
0.85 |
5 |
A' |
1507 |
1432 |
165.50 |
1.44 |
0.69 |
0.82 |
6 |
A' |
1348 |
1281 |
235.26 |
5.72 |
0.71 |
0.83 |
7 |
A' |
1196 |
1136 |
19.10 |
20.29 |
0.39 |
0.56 |
8 |
A' |
865 |
822 |
12.38 |
51.41 |
0.29 |
0.45 |
9 |
A' |
440 |
418 |
1.76 |
8.05 |
0.61 |
0.76 |
10 |
A" |
978 |
929 |
49.28 |
1.76 |
0.75 |
0.86 |
11 |
A" |
677 |
644 |
179.51 |
0.78 |
0.75 |
0.86 |
12 |
A" |
530 |
504 |
182.41 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9887.1 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9393.7 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.