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' |
3279 |
3124 |
7.64 |
|
|
|
| 2 |
A' |
3257 |
3103 |
7.20 |
|
|
|
| 3 |
A' |
1687 |
1607 |
58.95 |
|
|
|
| 4 |
A' |
1365 |
1301 |
24.89 |
|
|
|
| 5 |
A' |
1262 |
1203 |
32.46 |
|
|
|
| 6 |
A' |
1079 |
1028 |
92.92 |
|
|
|
| 7 |
A' |
830 |
791 |
20.53 |
|
|
|
| 8 |
A' |
660 |
629 |
19.27 |
|
|
|
| 9 |
A' |
195 |
186 |
1.50 |
|
|
|
| 10 |
A" |
802 |
764 |
0.59 |
|
|
|
| 11 |
A" |
746 |
711 |
58.16 |
|
|
|
| 12 |
A" |
428 |
408 |
9.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7794.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7426.9 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.