Compare vibrational frequencies in CCCBDB for H2POH (Phosphinous acid)
LSDA/6-31G**
17 05 22 16 49
Frequency in cm-1
|
Calculated |
  |
Experimental |
Mode Number |
Symmetry |
Frequency |
diff |
Symmetry |
Frequency |
Comment |
1 |
A' |
3668 |
|
|
|
|
2 |
A' |
2186 |
|
|
|
|
3 |
A' |
1088 |
|
|
|
|
4 |
A' |
1045 |
|
|
|
|
5 |
A' |
861 |
|
|
|
|
6 |
A' |
795 |
|
|
|
|
7 |
A" |
2201 |
|
|
|
|
8 |
A" |
849 |
|
|
|
|
9 |
A" |
408 |
|
|
|
|
The calculated vibrational frequencies were scaled by 0.9813
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.