Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3169 |
3003 |
28.18 |
|
|
|
| 2 |
A' |
1220 |
1156 |
76.42 |
|
|
|
| 3 |
A' |
1061 |
1005 |
12.46 |
|
|
|
| 4 |
A' |
557 |
528 |
4.34 |
|
|
|
| 5 |
A" |
1403 |
1329 |
92.76 |
|
|
|
| 6 |
A" |
1255 |
1189 |
155.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4332.2 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 4104.3 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.