Compare vibrational frequencies in CCCBDB for CH2SiH2 (silaethylene)
AM1
Frequency in cm-1
| |
Calculated |
|
Experimental |
| Mode Number |
Symmetry |
Frequency |
diff |
Symmetry |
Frequency |
Comment |
| 2 |
|
|
-2219 |
A1 |
2219 |
SiH2 sym stretch |
| 3 |
|
|
-1350 |
A1 |
1350 |
CH2 scissors |
| 4 |
|
|
-985 |
A1 |
985 |
Si=C stretch |
| 5 |
|
|
-927 |
A1 |
927 |
SiH2 scissors |
|
|
|
|
|
|
|
| 7 |
|
|
-741 |
B1 |
741 |
CH2 wag |
|
|
|
|
|
|
|
| 10 |
|
|
-2239 |
B2 |
2239 |
SiH2 asym stretch |
| 11 |
|
|
-817 |
B2 |
817 |
CH2 rock |
The calculated vibrational frequencies were scaled by 0.9535
See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.
