Vibrational Frequencies calculated at MP2/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 |
2810 |
2676 |
0.00 |
895.05 |
0.00 |
0.00 |
2 |
E |
1451 |
1382 |
0.00 |
518.88 |
0.75 |
0.86 |
2 |
E |
1451 |
1382 |
0.00 |
518.88 |
0.75 |
0.86 |
3 |
T2 |
2537 |
2417 |
1578.38 |
130.05 |
0.75 |
0.86 |
3 |
T2 |
2537 |
2417 |
1578.38 |
130.05 |
0.75 |
0.86 |
3 |
T2 |
2537 |
2417 |
1578.38 |
130.05 |
0.75 |
0.86 |
4 |
T2 |
1086 |
1034 |
54.34 |
417.42 |
0.75 |
0.86 |
4 |
T2 |
1086 |
1034 |
54.34 |
417.42 |
0.75 |
0.86 |
4 |
T2 |
1086 |
1034 |
54.34 |
417.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8289.9 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 7896.1 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.