Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| 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 |
3148 |
3009 |
7.43 |
98.03 |
0.06 |
0.11 |
| 2 |
A1 |
1481 |
1416 |
0.01 |
7.94 |
0.74 |
0.85 |
| 3 |
A1 |
717 |
686 |
12.61 |
12.79 |
0.09 |
0.16 |
| 4 |
A1 |
283 |
270 |
0.48 |
5.74 |
0.51 |
0.67 |
| 5 |
A2 |
1186 |
1134 |
0.00 |
4.46 |
0.75 |
0.86 |
| 6 |
B1 |
3220 |
3078 |
0.00 |
49.61 |
0.75 |
0.86 |
| 7 |
B1 |
911 |
871 |
1.28 |
1.32 |
0.75 |
0.86 |
| 8 |
B2 |
1301 |
1243 |
40.77 |
0.79 |
0.75 |
0.86 |
| 9 |
B2 |
753 |
719 |
139.37 |
5.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6500.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6212.8 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.