Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
3810 |
3693 |
90.80 |
|
|
|
2 |
A' |
3308 |
3206 |
1.72 |
|
|
|
3 |
A' |
3158 |
3061 |
3.53 |
|
|
|
4 |
A' |
1660 |
1609 |
5.97 |
|
|
|
5 |
A' |
1446 |
1402 |
11.54 |
|
|
|
6 |
A' |
1339 |
1297 |
74.06 |
|
|
|
7 |
A' |
1166 |
1130 |
8.16 |
|
|
|
8 |
A' |
900 |
872 |
107.61 |
|
|
|
9 |
A' |
527 |
511 |
6.19 |
|
|
|
10 |
A" |
960 |
931 |
36.54 |
|
|
|
11 |
A" |
793 |
768 |
6.40 |
|
|
|
12 |
A" |
417 |
404 |
126.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9741.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9441.5 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.