Vibrational Frequencies calculated at B2PLYP=FULL/daug-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 |
A' |
3587 |
3587 |
26.76 |
87.63 |
0.69 |
0.82 |
2 |
A' |
3424 |
3424 |
6.62 |
336.77 |
0.22 |
0.36 |
3 |
A' |
2957 |
2957 |
102.13 |
167.47 |
0.47 |
0.63 |
4 |
A' |
1691 |
1691 |
17.82 |
14.60 |
0.64 |
0.78 |
5 |
A' |
1430 |
1430 |
16.80 |
16.17 |
0.13 |
0.24 |
6 |
A' |
1384 |
1384 |
12.56 |
7.67 |
0.16 |
0.27 |
7 |
A' |
1071 |
1071 |
21.55 |
10.57 |
0.24 |
0.39 |
8 |
A" |
1150 |
1150 |
10.56 |
0.30 |
0.75 |
0.86 |
9 |
A" |
806 |
806 |
148.45 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8749.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8749.3 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.