Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3890 |
3667 |
100.84 |
|
|
|
2 |
A' |
3585 |
3379 |
17.81 |
|
|
|
3 |
A' |
3114 |
2936 |
38.52 |
|
|
|
4 |
A' |
1744 |
1644 |
197.63 |
|
|
|
5 |
A' |
1421 |
1340 |
7.74 |
|
|
|
6 |
A' |
1334 |
1258 |
171.87 |
|
|
|
7 |
A' |
1190 |
1122 |
28.47 |
|
|
|
8 |
A' |
1066 |
1005 |
212.13 |
|
|
|
9 |
A' |
618 |
583 |
1.59 |
|
|
|
10 |
A" |
1038 |
979 |
1.70 |
|
|
|
11 |
A" |
841 |
793 |
65.97 |
|
|
|
12 |
A" |
425 |
400 |
68.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10132.7 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 9552.1 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.