Vibrational Frequencies calculated at CCD/cc-pVTZ
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 |
3462 |
3233 |
0.00 |
|
|
|
2 |
Ag |
2213 |
2067 |
0.00 |
|
|
|
3 |
Ag |
1201 |
1121 |
0.00 |
|
|
|
4 |
Ag |
938 |
876 |
0.00 |
|
|
|
5 |
Ag |
280 |
261 |
0.00 |
|
|
|
6 |
Au |
976 |
912 |
122.29 |
|
|
|
7 |
Au |
250 |
234 |
0.13 |
|
|
|
8 |
Bg |
660 |
616 |
0.00 |
|
|
|
9 |
Bu |
3463 |
3234 |
15.24 |
|
|
|
10 |
Bu |
1761 |
1644 |
134.29 |
|
|
|
11 |
Bu |
1183 |
1104 |
356.50 |
|
|
|
12 |
Bu |
290 |
271 |
6.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8338.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7785.4 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.