Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
3734 |
3546 |
101.38 |
48.96 |
0.15 |
0.25 |
| 2 |
A' |
1853 |
1760 |
281.36 |
11.70 |
0.75 |
0.85 |
| 3 |
A' |
1351 |
1283 |
135.50 |
6.98 |
0.34 |
0.51 |
| 4 |
A' |
1329 |
1262 |
180.44 |
25.07 |
0.24 |
0.39 |
| 5 |
A' |
907 |
861 |
200.37 |
11.70 |
0.07 |
0.13 |
| 6 |
A' |
673 |
640 |
10.20 |
6.14 |
0.44 |
0.62 |
| 7 |
A' |
596 |
566 |
9.08 |
2.32 |
0.63 |
0.78 |
| 8 |
A" |
782 |
743 |
5.78 |
0.04 |
0.75 |
0.86 |
| 9 |
A" |
494 |
469 |
114.97 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5859.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5564.5 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.