Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3148 |
3000 |
30.20 |
|
|
|
2 |
A' |
1537 |
1465 |
0.95 |
|
|
|
3 |
A' |
1421 |
1354 |
60.33 |
|
|
|
4 |
A' |
1083 |
1032 |
181.91 |
|
|
|
5 |
A' |
794 |
757 |
93.21 |
|
|
|
6 |
A' |
384 |
365 |
2.04 |
|
|
|
7 |
A" |
3247 |
3094 |
13.80 |
|
|
|
8 |
A" |
1262 |
1202 |
2.70 |
|
|
|
9 |
A" |
1041 |
992 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6959.0 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6630.6 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.