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' |
3417 |
3262 |
23.96 |
64.38 |
0.33 |
0.50 |
2 |
A' |
1744 |
1665 |
18.28 |
20.62 |
0.74 |
0.85 |
3 |
A' |
1315 |
1255 |
50.36 |
15.62 |
0.71 |
0.83 |
4 |
A' |
1131 |
1080 |
242.83 |
13.22 |
0.32 |
0.49 |
5 |
A' |
833 |
796 |
101.42 |
11.37 |
0.14 |
0.24 |
6 |
A' |
597 |
570 |
0.51 |
8.33 |
0.59 |
0.75 |
7 |
A' |
492 |
469 |
12.74 |
3.59 |
0.75 |
0.86 |
8 |
A" |
653 |
623 |
11.18 |
0.11 |
0.75 |
0.86 |
9 |
A" |
455 |
435 |
149.37 |
7.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5317.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5077.3 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.