Vibrational Frequencies calculated at MP2/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 |
A1 |
3235 |
3072 |
32.61 |
105.14 |
0.13 |
0.23 |
2 |
A1 |
2218 |
2106 |
494.68 |
3.75 |
0.69 |
0.82 |
3 |
A1 |
1417 |
1346 |
17.52 |
3.41 |
0.28 |
0.44 |
4 |
A1 |
1157 |
1099 |
1.55 |
34.48 |
0.25 |
0.41 |
5 |
B1 |
587 |
557 |
24.49 |
0.07 |
0.75 |
0.86 |
6 |
B1 |
514 |
488 |
105.24 |
3.99 |
0.75 |
0.86 |
7 |
B2 |
3344 |
3175 |
12.47 |
49.50 |
0.75 |
0.86 |
8 |
B2 |
989 |
939 |
4.25 |
0.08 |
0.75 |
0.86 |
9 |
B2 |
434 |
412 |
2.18 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6947.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6596.8 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.