Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1559 |
1473 |
0.00 |
13.71 |
0.23 |
0.38 |
| 2 |
Ag |
289 |
273 |
0.00 |
8.33 |
0.12 |
0.22 |
| 3 |
Ag |
153 |
145 |
0.00 |
1.78 |
0.58 |
0.74 |
| 4 |
Au |
61 |
57 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
672 |
634 |
21.20 |
0.00 |
0.31 |
0.48 |
| 6 |
B1u |
200 |
189 |
0.05 |
0.00 |
0.26 |
0.41 |
| 7 |
B2g |
487 |
460 |
0.00 |
0.18 |
0.75 |
0.86 |
| 8 |
B2u |
852 |
805 |
88.09 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
126 |
119 |
0.13 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
953 |
901 |
0.00 |
0.17 |
0.75 |
0.86 |
| 11 |
B3g |
224 |
212 |
0.00 |
1.77 |
0.75 |
0.86 |
| 12 |
B3u |
255 |
240 |
1.23 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2915.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2753.9 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.