Vibrational Frequencies calculated at MP2/Def2TZVPP
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' |
3486 |
3317 |
0.85 |
|
|
|
2 |
A' |
3201 |
3046 |
24.13 |
|
|
|
3 |
A' |
3094 |
2944 |
36.68 |
|
|
|
4 |
A' |
1679 |
1597 |
10.86 |
|
|
|
5 |
A' |
1497 |
1425 |
4.65 |
|
|
|
6 |
A' |
1375 |
1308 |
38.16 |
|
|
|
7 |
A' |
1075 |
1023 |
37.86 |
|
|
|
8 |
A" |
1171 |
1114 |
44.57 |
|
|
|
9 |
A" |
1097 |
1044 |
13.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8837.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8408.4 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.