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' |
3343 |
3185 |
0.10 |
|
|
|
| 2 |
A' |
3221 |
3069 |
3.52 |
|
|
|
| 3 |
A' |
1685 |
1606 |
143.39 |
|
|
|
| 4 |
A' |
1421 |
1354 |
4.20 |
|
|
|
| 5 |
A' |
1213 |
1156 |
215.11 |
|
|
|
| 6 |
A' |
961 |
916 |
40.50 |
|
|
|
| 7 |
A' |
711 |
678 |
40.58 |
|
|
|
| 8 |
A' |
426 |
406 |
2.01 |
|
|
|
| 9 |
A' |
369 |
351 |
0.14 |
|
|
|
| 10 |
A" |
743 |
708 |
81.43 |
|
|
|
| 11 |
A" |
719 |
685 |
0.10 |
|
|
|
| 12 |
A" |
483 |
461 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7648.1 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7287.1 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.