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' |
1846 |
1762 |
36.72 |
2.24 |
0.37 |
0.54 |
2 |
A' |
1369 |
1307 |
99.07 |
0.64 |
0.45 |
0.62 |
3 |
A' |
1240 |
1184 |
132.59 |
0.69 |
0.53 |
0.69 |
4 |
A' |
1011 |
965 |
148.15 |
0.91 |
0.25 |
0.40 |
5 |
A' |
652 |
623 |
9.22 |
7.89 |
0.17 |
0.30 |
6 |
A' |
507 |
484 |
1.55 |
2.13 |
0.75 |
0.86 |
7 |
A' |
421 |
402 |
1.23 |
4.69 |
0.34 |
0.51 |
8 |
A' |
312 |
298 |
1.15 |
3.16 |
0.71 |
0.83 |
9 |
A' |
185 |
176 |
4.78 |
0.69 |
0.72 |
0.84 |
10 |
A" |
592 |
565 |
7.43 |
11.42 |
0.75 |
0.86 |
11 |
A" |
381 |
364 |
3.78 |
0.49 |
0.75 |
0.86 |
12 |
A" |
171 |
163 |
0.01 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4343.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4146.7 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.