Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3879 |
3879 |
77.61 |
88.25 |
0.17 |
0.29 |
2 |
A' |
2281 |
2281 |
99.28 |
124.09 |
0.20 |
0.34 |
3 |
A' |
2235 |
2235 |
84.98 |
262.24 |
0.04 |
0.08 |
4 |
A' |
986 |
986 |
166.35 |
3.03 |
0.74 |
0.85 |
5 |
A' |
971 |
971 |
100.54 |
4.20 |
0.74 |
0.85 |
6 |
A' |
925 |
925 |
70.79 |
4.24 |
0.53 |
0.69 |
7 |
A' |
817 |
817 |
128.38 |
11.08 |
0.16 |
0.28 |
8 |
A' |
681 |
681 |
56.34 |
3.18 |
0.63 |
0.77 |
9 |
A" |
2234 |
2234 |
160.20 |
65.52 |
0.75 |
0.86 |
10 |
A" |
956 |
956 |
72.09 |
6.58 |
0.75 |
0.86 |
11 |
A" |
708 |
708 |
57.39 |
4.77 |
0.75 |
0.86 |
12 |
A" |
184 |
184 |
94.79 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8428.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8428.3 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.