Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
Ag |
1575 |
1515 |
0.00 |
55.71 |
0.31 |
0.47 |
| 2 |
Ag |
270 |
260 |
0.00 |
13.25 |
0.11 |
0.19 |
| 3 |
Ag |
147 |
141 |
0.00 |
2.04 |
0.54 |
0.70 |
| 4 |
Au |
56 |
54 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
637 |
613 |
29.09 |
0.00 |
0.53 |
0.70 |
| 6 |
B1u |
191 |
184 |
0.13 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
466 |
448 |
0.00 |
0.04 |
0.75 |
0.86 |
| 8 |
B2u |
769 |
739 |
110.52 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
119 |
114 |
0.15 |
0.00 |
0.53 |
0.00 |
| 10 |
B3g |
885 |
851 |
0.00 |
2.94 |
0.75 |
0.86 |
| 11 |
B3g |
215 |
206 |
0.00 |
2.40 |
0.75 |
0.86 |
| 12 |
B3u |
247 |
238 |
1.55 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2787.9 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2681.4 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.