Vibrational Frequencies calculated at MP3=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' |
3489 |
3489 |
1.44 |
|
|
|
2 |
A' |
3205 |
3205 |
24.93 |
|
|
|
3 |
A' |
3097 |
3097 |
34.75 |
|
|
|
4 |
A' |
1719 |
1719 |
14.19 |
|
|
|
5 |
A' |
1499 |
1499 |
5.28 |
|
|
|
6 |
A' |
1392 |
1392 |
35.00 |
|
|
|
7 |
A' |
1081 |
1081 |
32.31 |
|
|
|
8 |
A" |
1167 |
1167 |
45.66 |
|
|
|
9 |
A" |
1093 |
1093 |
14.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8871.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8871.3 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.