Vibrational Frequencies calculated at MP2/3-21G*
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' |
3262 |
3103 |
12.39 |
84.36 |
0.23 |
0.37 |
2 |
A' |
1064 |
1012 |
48.90 |
7.69 |
0.75 |
0.85 |
3 |
A' |
539 |
513 |
1.43 |
14.92 |
0.05 |
0.10 |
4 |
A' |
279 |
266 |
0.05 |
7.92 |
0.44 |
0.61 |
5 |
A" |
1362 |
1296 |
1.10 |
4.80 |
0.75 |
0.86 |
6 |
A" |
640 |
609 |
58.41 |
9.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3572.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3398.8 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.