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 |
A1 |
3183 |
3039 |
25.68 |
167.71 |
0.13 |
0.22 |
2 |
A1 |
1806 |
1724 |
238.01 |
3.07 |
0.65 |
0.79 |
3 |
A1 |
1481 |
1414 |
2.23 |
20.93 |
0.56 |
0.72 |
4 |
A1 |
801 |
764 |
4.42 |
31.79 |
0.34 |
0.50 |
5 |
B1 |
818 |
781 |
108.72 |
0.10 |
0.75 |
0.86 |
6 |
B1 |
399 |
381 |
3.74 |
0.92 |
0.75 |
0.86 |
7 |
B2 |
3262 |
3115 |
2.18 |
111.38 |
0.75 |
0.86 |
8 |
B2 |
1019 |
973 |
0.22 |
1.95 |
0.75 |
0.86 |
9 |
B2 |
346 |
330 |
4.41 |
0.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6557.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6261.2 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.