Compare vibrational frequencies in CCCBDB for CH3SH (Methanethiol)
PM3
Frequency in cm-1
| |
Calculated |
|
Experimental |
| Mode Number |
Symmetry |
Frequency |
diff |
Symmetry |
Frequency |
Comment |
| 1 |
|
|
-3000 |
A' |
3000 |
|
| 2 |
|
|
-2931 |
A' |
2931 |
|
| 3 |
|
|
-2597 |
A' |
2597 |
|
| 4 |
|
|
-1475 |
A' |
1475 |
|
| 5 |
|
|
-1335 |
A' |
1335 |
|
| 6 |
|
|
-1074 |
A' |
1074 |
976 switched from mode 11 |
| 7 |
|
|
-803 |
A' |
803 |
|
| 8 |
|
|
-708 |
A' |
708 |
|
| 9 |
|
|
-3000 |
A" |
3000 |
|
| 10 |
|
|
-1430 |
A" |
1430 |
|
| 11 |
|
|
-976 |
A" |
976 |
1074 switched from mode 6 |
The calculated vibrational frequencies were scaled by 0.974
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.
