Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
3784 |
3566 |
38.66 |
57.97 |
0.32 |
0.49 |
2 |
A' |
3476 |
3275 |
1.07 |
95.85 |
0.13 |
0.24 |
3 |
A' |
1729 |
1629 |
22.76 |
11.84 |
0.57 |
0.73 |
4 |
A' |
1452 |
1368 |
21.14 |
5.56 |
0.75 |
0.85 |
5 |
A' |
1212 |
1142 |
164.15 |
2.08 |
0.68 |
0.81 |
6 |
A' |
957 |
902 |
9.83 |
10.57 |
0.17 |
0.30 |
7 |
A" |
3584 |
3377 |
0.00 |
55.91 |
0.75 |
0.86 |
8 |
A" |
1356 |
1278 |
0.03 |
9.47 |
0.75 |
0.86 |
9 |
A" |
415 |
391 |
210.42 |
4.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8983.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8463.9 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.