Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
3654 |
3489 |
48.92 |
90.84 |
0.65 |
0.78 |
2 |
A' |
3518 |
3359 |
106.81 |
144.96 |
0.16 |
0.28 |
3 |
A' |
3184 |
3040 |
17.27 |
101.02 |
0.38 |
0.55 |
4 |
A' |
1731 |
1653 |
117.42 |
5.90 |
0.73 |
0.85 |
5 |
A' |
1504 |
1436 |
138.75 |
1.17 |
0.23 |
0.38 |
6 |
A' |
1342 |
1281 |
223.11 |
8.04 |
0.41 |
0.59 |
7 |
A' |
1190 |
1137 |
19.70 |
17.04 |
0.43 |
0.60 |
8 |
A' |
846 |
808 |
16.09 |
43.62 |
0.31 |
0.47 |
9 |
A' |
438 |
418 |
2.30 |
7.56 |
0.62 |
0.76 |
10 |
A" |
1007 |
962 |
41.44 |
1.45 |
0.75 |
0.86 |
11 |
A" |
697 |
665 |
130.88 |
1.05 |
0.75 |
0.86 |
12 |
A" |
545 |
521 |
191.46 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9827.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9383.5 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.