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' |
3671 |
3671 |
33.44 |
|
|
|
| 2 |
A' |
3551 |
3551 |
0.14 |
|
|
|
| 3 |
A' |
3009 |
3009 |
89.60 |
|
|
|
| 4 |
A' |
1731 |
1731 |
30.92 |
|
|
|
| 5 |
A' |
1481 |
1481 |
20.57 |
|
|
|
| 6 |
A' |
1425 |
1425 |
17.04 |
|
|
|
| 7 |
A' |
1088 |
1088 |
18.25 |
|
|
|
| 8 |
A" |
1183 |
1183 |
10.89 |
|
|
|
| 9 |
A" |
824 |
824 |
153.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8982.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8982.0 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.