Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
3264 |
3082 |
35.46 |
88.48 |
0.11 |
0.20 |
2 |
A1 |
2250 |
2126 |
418.94 |
3.21 |
0.40 |
0.57 |
3 |
A1 |
1419 |
1340 |
16.66 |
2.79 |
0.52 |
0.69 |
4 |
A1 |
1167 |
1103 |
2.78 |
31.38 |
0.27 |
0.42 |
5 |
B1 |
599 |
566 |
5.38 |
1.13 |
0.75 |
0.86 |
6 |
B1 |
527 |
498 |
120.29 |
1.95 |
0.75 |
0.86 |
7 |
B2 |
3376 |
3189 |
14.51 |
49.41 |
0.75 |
0.86 |
8 |
B2 |
999 |
943 |
5.38 |
0.07 |
0.75 |
0.86 |
9 |
B2 |
445 |
420 |
2.22 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7022.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 6633.2 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.