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' |
3610 |
3610 |
22.90 |
100.09 |
0.10 |
0.19 |
2 |
A' |
2267 |
2267 |
72.59 |
148.52 |
0.05 |
0.10 |
3 |
A' |
2214 |
2214 |
174.90 |
90.93 |
0.31 |
0.47 |
4 |
A' |
1610 |
1610 |
33.08 |
4.52 |
0.75 |
0.86 |
5 |
A' |
1019 |
1019 |
220.67 |
7.13 |
0.75 |
0.86 |
6 |
A' |
949 |
949 |
94.50 |
10.52 |
0.73 |
0.84 |
7 |
A' |
856 |
856 |
26.68 |
11.23 |
0.26 |
0.42 |
8 |
A' |
717 |
717 |
57.76 |
11.86 |
0.52 |
0.69 |
9 |
A' |
433 |
433 |
188.60 |
1.61 |
0.23 |
0.38 |
10 |
A" |
3702 |
3702 |
24.12 |
59.08 |
0.75 |
0.86 |
11 |
A" |
2270 |
2270 |
142.60 |
56.42 |
0.75 |
0.86 |
12 |
A" |
1010 |
1010 |
58.59 |
13.57 |
0.75 |
0.86 |
13 |
A" |
936 |
936 |
58.68 |
2.92 |
0.75 |
0.86 |
14 |
A" |
642 |
642 |
25.90 |
1.43 |
0.75 |
0.86 |
15 |
A" |
196 |
196 |
12.30 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11214.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11214.9 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.