Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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' |
3851 |
3851 |
34.41 |
55.67 |
0.29 |
0.45 |
2 |
A' |
3472 |
3472 |
1.48 |
94.83 |
0.11 |
0.21 |
3 |
A' |
1686 |
1686 |
14.48 |
8.60 |
0.54 |
0.70 |
4 |
A' |
1431 |
1431 |
23.78 |
3.22 |
0.74 |
0.85 |
5 |
A' |
1182 |
1182 |
135.96 |
1.96 |
0.75 |
0.86 |
6 |
A' |
950 |
950 |
10.82 |
11.52 |
0.18 |
0.30 |
7 |
A" |
3557 |
3557 |
0.03 |
53.58 |
0.75 |
0.86 |
8 |
A" |
1347 |
1347 |
0.00 |
6.76 |
0.75 |
0.86 |
9 |
A" |
394 |
394 |
162.57 |
3.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8935.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8935.0 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.