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' |
3774 |
3583 |
31.42 |
|
|
|
| 2 |
A' |
3311 |
3143 |
19.10 |
|
|
|
| 3 |
A' |
3260 |
3095 |
5.85 |
|
|
|
| 4 |
A' |
3203 |
3041 |
5.40 |
|
|
|
| 5 |
A' |
1708 |
1622 |
141.57 |
|
|
|
| 6 |
A' |
1455 |
1382 |
24.47 |
|
|
|
| 7 |
A' |
1355 |
1286 |
3.39 |
|
|
|
| 8 |
A' |
1302 |
1236 |
2.63 |
|
|
|
| 9 |
A' |
1120 |
1064 |
207.35 |
|
|
|
| 10 |
A' |
938 |
891 |
7.28 |
|
|
|
| 11 |
A' |
472 |
448 |
13.59 |
|
|
|
| 12 |
A" |
959 |
911 |
72.42 |
|
|
|
| 13 |
A" |
703 |
667 |
37.20 |
|
|
|
| 14 |
A" |
669 |
635 |
30.02 |
|
|
|
| 15 |
A" |
451 |
428 |
136.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12340.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 11715.8 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.