Vibrational Frequencies calculated at MP2/CEP-31G
| 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' |
3467 |
3350 |
7.84 |
|
|
|
| 2 |
A' |
3176 |
3069 |
1.23 |
|
|
|
| 3 |
A' |
2002 |
1935 |
223.23 |
|
|
|
| 4 |
A' |
1462 |
1412 |
7.14 |
|
|
|
| 5 |
A' |
1088 |
1052 |
1.68 |
|
|
|
| 6 |
A' |
969 |
936 |
375.97 |
|
|
|
| 7 |
A' |
688 |
665 |
162.41 |
|
|
|
| 8 |
A' |
411 |
397 |
16.94 |
|
|
|
| 9 |
A" |
3288 |
3177 |
4.31 |
|
|
|
| 10 |
A" |
1027 |
993 |
0.03 |
|
|
|
| 11 |
A" |
910 |
879 |
75.97 |
|
|
|
| 12 |
A" |
379 |
366 |
3.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9433.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9115.3 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.