Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| 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 |
3200 |
3043 |
0.00 |
195.71 |
0.17 |
0.28 |
| 2 |
Ag |
1702 |
1619 |
0.00 |
28.04 |
0.03 |
0.05 |
| 3 |
Ag |
1392 |
1324 |
0.00 |
38.69 |
0.31 |
0.48 |
| 4 |
Au |
1064 |
1012 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3184 |
3028 |
15.88 |
0.00 |
0.16 |
0.27 |
| 6 |
B1u |
1497 |
1424 |
7.14 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
955 |
908 |
0.00 |
3.53 |
0.75 |
0.86 |
| 8 |
B2u |
3293 |
3131 |
24.97 |
0.00 |
0.47 |
0.64 |
| 9 |
B2u |
841 |
800 |
0.79 |
0.00 |
0.54 |
0.70 |
| 10 |
B3g |
3267 |
3107 |
0.00 |
119.64 |
0.75 |
0.86 |
| 11 |
B3g |
1253 |
1192 |
0.00 |
1.30 |
0.75 |
0.86 |
| 12 |
B3u |
983 |
935 |
120.77 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11315.2 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10760.8 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.