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 |
A1 |
898 |
851 |
116.88 |
|
|
|
2 |
A1 |
611 |
579 |
2.96 |
|
|
|
3 |
A1 |
520 |
493 |
32.40 |
|
|
|
4 |
A1 |
223 |
211 |
0.69 |
|
|
|
5 |
A2 |
447 |
424 |
0.00 |
|
|
|
6 |
B1 |
890 |
843 |
159.34 |
|
|
|
7 |
B1 |
351 |
333 |
15.34 |
|
|
|
8 |
B2 |
840 |
797 |
610.71 |
|
|
|
9 |
B2 |
516 |
489 |
5.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2647.8 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2509.8 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.