Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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 |
219 |
219 |
4.34 |
4.03 |
0.42 |
0.59 |
2 |
A |
294 |
294 |
7.60 |
1.34 |
0.15 |
0.26 |
3 |
A |
641 |
641 |
2.21 |
14.04 |
0.14 |
0.25 |
4 |
A |
914 |
914 |
3.86 |
7.70 |
0.08 |
0.15 |
5 |
A |
1216 |
1216 |
0.53 |
4.12 |
0.66 |
0.80 |
6 |
A |
1468 |
1468 |
1.42 |
10.00 |
0.61 |
0.76 |
7 |
A |
2716 |
2716 |
0.00 |
128.56 |
0.08 |
0.15 |
8 |
A |
3096 |
3096 |
5.42 |
99.36 |
0.07 |
0.13 |
9 |
B |
244 |
244 |
32.14 |
0.10 |
0.75 |
0.86 |
10 |
B |
716 |
716 |
1.68 |
0.36 |
0.75 |
0.86 |
11 |
B |
762 |
762 |
24.95 |
5.74 |
0.75 |
0.86 |
12 |
B |
1016 |
1016 |
17.93 |
1.03 |
0.75 |
0.86 |
13 |
B |
1269 |
1269 |
24.01 |
0.03 |
0.75 |
0.86 |
14 |
B |
2715 |
2715 |
0.02 |
51.17 |
0.75 |
0.86 |
15 |
B |
3152 |
3152 |
1.73 |
56.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10218.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10218.8 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.