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' |
3503 |
3345 |
5.04 |
72.99 |
0.37 |
0.54 |
2 |
A' |
3341 |
3190 |
1.84 |
105.22 |
0.15 |
0.26 |
3 |
A' |
1726 |
1648 |
18.26 |
15.61 |
0.54 |
0.70 |
4 |
A' |
1399 |
1335 |
18.60 |
10.36 |
0.73 |
0.84 |
5 |
A' |
1147 |
1095 |
153.28 |
2.59 |
0.50 |
0.66 |
6 |
A' |
906 |
865 |
7.95 |
11.78 |
0.12 |
0.22 |
7 |
A" |
3443 |
3288 |
5.51 |
58.83 |
0.75 |
0.86 |
8 |
A" |
1273 |
1215 |
0.00 |
12.60 |
0.75 |
0.86 |
9 |
A" |
391 |
374 |
232.10 |
10.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8564.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8177.4 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.