Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ-PP
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 |
1570 |
1570 |
0.00 |
10.87 |
0.23 |
0.38 |
2 |
Ag |
281 |
281 |
0.00 |
8.50 |
0.14 |
0.24 |
3 |
Ag |
148 |
148 |
0.00 |
1.93 |
0.63 |
0.77 |
4 |
Au |
59 |
59 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
B1u |
664 |
664 |
23.30 |
0.00 |
0.41 |
0.59 |
6 |
B1u |
194 |
194 |
0.10 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
499 |
499 |
0.00 |
0.09 |
0.75 |
0.86 |
8 |
B2u |
820 |
820 |
98.56 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
120 |
120 |
0.12 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
923 |
923 |
0.00 |
0.09 |
0.75 |
0.86 |
11 |
B3g |
221 |
221 |
0.00 |
2.06 |
0.75 |
0.86 |
12 |
B3u |
254 |
254 |
2.30 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2876.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2876.3 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.