Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3632 |
3460 |
24.48 |
77.16 |
0.67 |
0.80 |
2 |
A' |
3463 |
3300 |
0.61 |
209.85 |
0.24 |
0.39 |
3 |
A' |
2981 |
2841 |
135.76 |
161.81 |
0.47 |
0.64 |
4 |
A' |
1740 |
1658 |
18.81 |
12.65 |
0.53 |
0.69 |
5 |
A' |
1440 |
1372 |
28.21 |
12.20 |
0.57 |
0.73 |
6 |
A' |
1415 |
1348 |
13.82 |
9.02 |
0.12 |
0.21 |
7 |
A' |
1082 |
1031 |
20.39 |
6.35 |
0.56 |
0.72 |
8 |
A" |
1187 |
1131 |
14.58 |
2.20 |
0.75 |
0.86 |
9 |
A" |
817 |
778 |
207.57 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8877.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8458.8 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.