Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2369 |
2287 |
0.00 |
390.09 |
0.28 |
0.44 |
2 |
Σg |
1324 |
1278 |
0.00 |
25.48 |
0.34 |
0.51 |
3 |
Σg |
510 |
492 |
0.00 |
5.61 |
0.21 |
0.35 |
4 |
Σu |
2215 |
2138 |
175.76 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
949 |
916 |
174.88 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
438 |
422 |
0.00 |
35.62 |
0.75 |
0.86 |
6 |
Πg |
438 |
422 |
0.00 |
35.62 |
0.75 |
0.86 |
7 |
Πg |
271 |
261 |
0.00 |
11.81 |
0.75 |
0.86 |
7 |
Πg |
271 |
261 |
0.00 |
11.81 |
0.75 |
0.86 |
8 |
Πu |
314 |
303 |
3.42 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
314 |
303 |
3.42 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
107 |
103 |
0.03 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
107 |
103 |
0.03 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4812.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4645.0 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.