Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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 |
3279 |
3137 |
0.00 |
|
|
|
| 2 |
Ag |
1810 |
1732 |
0.00 |
|
|
|
| 3 |
Ag |
1314 |
1257 |
0.00 |
|
|
|
| 4 |
Ag |
1183 |
1132 |
0.00 |
|
|
|
| 5 |
Ag |
560 |
536 |
0.00 |
|
|
|
| 6 |
Au |
930 |
890 |
55.07 |
|
|
|
| 7 |
Au |
347 |
332 |
7.09 |
|
|
|
| 8 |
Bg |
828 |
792 |
0.00 |
|
|
|
| 9 |
Bu |
3270 |
3129 |
10.02 |
|
|
|
| 10 |
Bu |
1313 |
1256 |
56.60 |
|
|
|
| 11 |
Bu |
1211 |
1159 |
238.44 |
|
|
|
| 12 |
Bu |
316 |
302 |
14.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8180.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7826.2 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.