Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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' |
1864 |
1771 |
52.57 |
9.56 |
0.35 |
0.52 |
2 |
A' |
1382 |
1314 |
171.00 |
0.04 |
0.35 |
0.51 |
3 |
A' |
1251 |
1189 |
211.74 |
0.46 |
0.32 |
0.48 |
4 |
A' |
1080 |
1027 |
241.96 |
1.96 |
0.18 |
0.31 |
5 |
A' |
704 |
669 |
3.28 |
6.55 |
0.13 |
0.23 |
6 |
A' |
522 |
496 |
1.13 |
1.67 |
0.72 |
0.84 |
7 |
A' |
469 |
446 |
0.63 |
2.45 |
0.38 |
0.56 |
8 |
A' |
341 |
324 |
1.31 |
2.44 |
0.65 |
0.79 |
9 |
A' |
189 |
179 |
3.08 |
0.55 |
0.66 |
0.79 |
10 |
A" |
571 |
543 |
3.29 |
10.69 |
0.75 |
0.86 |
11 |
A" |
391 |
372 |
1.32 |
0.39 |
0.75 |
0.86 |
12 |
A" |
175 |
166 |
0.05 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4469.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4247.3 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.