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 |
A' |
3509 |
3314 |
0.03 |
|
|
|
2 |
A' |
3224 |
3045 |
25.49 |
|
|
|
3 |
A' |
3116 |
2943 |
29.57 |
|
|
|
4 |
A' |
1686 |
1592 |
11.19 |
|
|
|
5 |
A' |
1503 |
1420 |
3.15 |
|
|
|
6 |
A' |
1377 |
1300 |
40.20 |
|
|
|
7 |
A' |
1076 |
1017 |
38.95 |
|
|
|
8 |
A" |
1185 |
1119 |
46.02 |
|
|
|
9 |
A" |
1099 |
1038 |
9.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8887.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8394.2 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.