Vibrational Frequencies calculated at MP2/cc-pVTZ
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' |
1850 |
1756 |
58.14 |
12.86 |
0.33 |
0.50 |
2 |
A' |
1375 |
1306 |
173.94 |
0.08 |
0.38 |
0.55 |
3 |
A' |
1252 |
1189 |
194.85 |
0.43 |
0.24 |
0.39 |
4 |
A' |
1087 |
1032 |
226.97 |
2.49 |
0.21 |
0.34 |
5 |
A' |
708 |
672 |
3.14 |
6.72 |
0.10 |
0.19 |
6 |
A' |
524 |
498 |
1.11 |
1.29 |
0.71 |
0.83 |
7 |
A' |
470 |
447 |
0.70 |
2.33 |
0.34 |
0.51 |
8 |
A' |
343 |
326 |
1.30 |
2.12 |
0.61 |
0.76 |
9 |
A' |
190 |
181 |
2.52 |
0.47 |
0.61 |
0.76 |
10 |
A" |
569 |
541 |
2.11 |
8.03 |
0.75 |
0.86 |
11 |
A" |
386 |
366 |
0.88 |
0.27 |
0.75 |
0.86 |
12 |
A" |
174 |
165 |
0.06 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4464.1 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4238.6 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.