Vibrational Frequencies calculated at MP2/aug-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' |
3191 |
3040 |
0.07 |
70.70 |
0.18 |
0.31 |
2 |
A' |
1329 |
1266 |
10.87 |
3.95 |
0.38 |
0.55 |
3 |
A' |
1094 |
1043 |
165.79 |
2.94 |
0.56 |
0.71 |
4 |
A' |
646 |
616 |
20.01 |
12.21 |
0.05 |
0.09 |
5 |
A' |
369 |
352 |
0.21 |
5.05 |
0.10 |
0.18 |
6 |
A' |
177 |
168 |
0.01 |
2.28 |
0.35 |
0.52 |
7 |
A" |
1218 |
1161 |
71.03 |
1.36 |
0.75 |
0.86 |
8 |
A" |
747 |
712 |
167.11 |
3.84 |
0.75 |
0.86 |
9 |
A" |
303 |
289 |
0.14 |
1.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4537.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 4323.4 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.