Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3876 |
3446 |
28.62 |
|
|
|
| 2 |
A' |
3629 |
3226 |
0.40 |
|
|
|
| 3 |
A' |
3518 |
3128 |
1.16 |
|
|
|
| 4 |
A' |
3464 |
3080 |
15.89 |
|
|
|
| 5 |
A' |
1830 |
1626 |
46.04 |
|
|
|
| 6 |
A' |
1621 |
1441 |
14.15 |
|
|
|
| 7 |
A' |
1571 |
1396 |
0.83 |
|
|
|
| 8 |
A' |
1418 |
1260 |
0.18 |
|
|
|
| 9 |
A' |
1186 |
1055 |
48.91 |
|
|
|
| 10 |
A' |
1037 |
921 |
5.81 |
|
|
|
| 11 |
A' |
492 |
438 |
7.40 |
|
|
|
| 12 |
A" |
1102 |
980 |
8.99 |
|
|
|
| 13 |
A" |
891 |
792 |
18.15 |
|
|
|
| 14 |
A" |
723 |
642 |
1.97 |
|
|
|
| 15 |
A" |
527 |
469 |
75.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13442.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11948.8 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.