Vibrational Frequencies calculated at MP2/6-31+G**
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' |
3874 |
3644 |
52.71 |
45.88 |
0.26 |
0.41 |
2 |
A' |
3532 |
3322 |
0.97 |
93.80 |
0.10 |
0.19 |
3 |
A' |
1697 |
1596 |
26.63 |
5.50 |
0.74 |
0.85 |
4 |
A' |
1406 |
1322 |
25.89 |
2.90 |
0.36 |
0.53 |
5 |
A' |
1169 |
1099 |
143.66 |
1.39 |
0.18 |
0.31 |
6 |
A' |
939 |
883 |
12.38 |
14.10 |
0.22 |
0.36 |
7 |
A" |
3642 |
3426 |
4.85 |
51.57 |
0.75 |
0.86 |
8 |
A" |
1338 |
1258 |
0.02 |
5.73 |
0.75 |
0.86 |
9 |
A" |
452 |
425 |
216.06 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9024.2 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8488.2 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.