Vibrational Frequencies calculated at MP3/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' |
1923 |
1822 |
368.56 |
|
|
|
| 2 |
A' |
1431 |
1356 |
309.45 |
|
|
|
| 3 |
A' |
890 |
843 |
289.59 |
|
|
|
| 4 |
A' |
802 |
760 |
2.82 |
|
|
|
| 5 |
A' |
671 |
636 |
46.62 |
|
|
|
| 6 |
A' |
418 |
397 |
0.09 |
|
|
|
| 7 |
A' |
234 |
221 |
0.18 |
|
|
|
| 8 |
A" |
780 |
739 |
18.70 |
|
|
|
| 9 |
A" |
103 |
98 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3625.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3436.1 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.