Vibrational Frequencies calculated at QCISD(T)/TZVP
| 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 |
3415 |
3289 |
|
|
|
|
| 2 |
Ag |
1996 |
1923 |
|
|
|
|
| 3 |
Ag |
1178 |
1135 |
|
|
|
|
| 4 |
Ag |
911 |
878 |
|
|
|
|
| 5 |
Ag |
385 |
371 |
|
|
|
|
| 6 |
Au |
935 |
901 |
|
|
|
|
| 7 |
Au |
216 |
208 |
|
|
|
|
| 8 |
Bg |
700 |
675 |
|
|
|
|
| 9 |
Bu |
3415 |
3290 |
|
|
|
|
| 10 |
Bu |
1699 |
1636 |
|
|
|
|
| 11 |
Bu |
1134 |
1092 |
|
|
|
|
| 12 |
Bu |
282 |
272 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8133.3 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7834.0 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.