Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
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' |
3644 |
3488 |
37.56 |
68.65 |
0.68 |
0.81 |
2 |
A' |
3497 |
3347 |
0.01 |
208.78 |
0.19 |
0.32 |
3 |
A' |
3017 |
2888 |
86.08 |
144.67 |
0.42 |
0.60 |
4 |
A' |
1698 |
1625 |
21.95 |
8.85 |
0.61 |
0.76 |
5 |
A' |
1471 |
1408 |
11.02 |
17.32 |
0.21 |
0.35 |
6 |
A' |
1410 |
1349 |
16.21 |
0.67 |
0.59 |
0.74 |
7 |
A' |
1082 |
1036 |
20.12 |
4.77 |
0.37 |
0.53 |
8 |
A" |
1190 |
1139 |
11.79 |
1.03 |
0.75 |
0.86 |
9 |
A" |
836 |
800 |
148.83 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8922.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8540.1 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.