Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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' |
3242 |
3047 |
3.20 |
|
|
|
| 2 |
A' |
3238 |
3043 |
9.60 |
|
|
|
| 3 |
A' |
2103 |
1977 |
324.95 |
|
|
|
| 4 |
A' |
1503 |
1412 |
2.93 |
|
|
|
| 5 |
A' |
1230 |
1156 |
8.46 |
|
|
|
| 6 |
A' |
796 |
749 |
532.28 |
|
|
|
| 7 |
A' |
599 |
563 |
94.76 |
|
|
|
| 8 |
A' |
519 |
488 |
66.78 |
|
|
|
| 9 |
A" |
3362 |
3160 |
0.03 |
|
|
|
| 10 |
A" |
1165 |
1095 |
4.81 |
|
|
|
| 11 |
A" |
980 |
921 |
9.68 |
|
|
|
| 12 |
A" |
404 |
380 |
2.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9569.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8994.6 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.