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' |
3288 |
3132 |
1.06 |
|
|
|
| 2 |
A' |
3251 |
3097 |
4.61 |
|
|
|
| 3 |
A' |
3137 |
2989 |
2.83 |
|
|
|
| 4 |
A' |
1806 |
1720 |
3.39 |
|
|
|
| 5 |
A' |
1438 |
1371 |
8.40 |
|
|
|
| 6 |
A' |
1103 |
1051 |
9.33 |
|
|
|
| 7 |
A' |
751 |
716 |
21.30 |
|
|
|
| 8 |
A" |
1041 |
992 |
124.39 |
|
|
|
| 9 |
A" |
952 |
907 |
6.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8383.6 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7987.9 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.