Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVTZ
| 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' |
3592 |
3592 |
0.72 |
|
|
|
| 2 |
A' |
3126 |
3126 |
27.30 |
|
|
|
| 3 |
A' |
3052 |
3052 |
68.07 |
|
|
|
| 4 |
A' |
1689 |
1689 |
21.90 |
|
|
|
| 5 |
A' |
1537 |
1537 |
6.18 |
|
|
|
| 6 |
A' |
1484 |
1484 |
1.70 |
|
|
|
| 7 |
A' |
1200 |
1200 |
7.02 |
|
|
|
| 8 |
A' |
1096 |
1096 |
13.17 |
|
|
|
| 9 |
A' |
849 |
849 |
136.45 |
|
|
|
| 10 |
A" |
3659 |
3659 |
3.57 |
|
|
|
| 11 |
A" |
3154 |
3154 |
24.47 |
|
|
|
| 12 |
A" |
1556 |
1556 |
4.39 |
|
|
|
| 13 |
A" |
1373 |
1373 |
0.07 |
|
|
|
| 14 |
A" |
985 |
985 |
0.00 |
|
|
|
| 15 |
A" |
289 |
289 |
31.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14319.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14319.9 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.