Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3610 |
3610 |
25.51 |
117.76 |
0.11 |
0.19 |
2 |
A1 |
2613 |
2613 |
96.18 |
121.14 |
0.12 |
0.22 |
3 |
A1 |
1662 |
1662 |
78.27 |
3.84 |
0.62 |
0.77 |
4 |
A1 |
1367 |
1367 |
61.30 |
10.92 |
0.01 |
0.02 |
5 |
A1 |
1169 |
1169 |
0.56 |
14.68 |
0.48 |
0.65 |
6 |
A2 |
860 |
860 |
0.00 |
2.47 |
0.75 |
0.86 |
7 |
B1 |
1022 |
1022 |
33.06 |
0.53 |
0.75 |
0.86 |
8 |
B1 |
603 |
603 |
218.57 |
0.18 |
0.75 |
0.86 |
9 |
B2 |
3709 |
3709 |
27.67 |
53.81 |
0.75 |
0.86 |
10 |
B2 |
2694 |
2694 |
171.41 |
42.53 |
0.75 |
0.86 |
11 |
B2 |
1148 |
1148 |
42.29 |
0.92 |
0.75 |
0.86 |
12 |
B2 |
753 |
753 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10604.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10604.8 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.