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' |
3567 |
3170 |
21.08 |
|
|
|
2 |
A' |
3541 |
3148 |
3.71 |
|
|
|
3 |
A' |
3389 |
3012 |
0.15 |
|
|
|
4 |
A' |
1727 |
1535 |
3.75 |
|
|
|
5 |
A' |
1552 |
1380 |
7.07 |
|
|
|
6 |
A' |
1473 |
1309 |
10.89 |
|
|
|
7 |
A' |
1119 |
995 |
17.68 |
|
|
|
8 |
A" |
1255 |
1116 |
17.35 |
|
|
|
9 |
A" |
1052 |
935 |
7.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9337.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8300.1 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.