Vibrational frequency scaling factors
Calculated vibrational frequencies ("theory" in table) are calculated at
LSDA/augccpVTZ
Scale factor 
How many 
Source 
Molecules 
Vibrations 
1.011 ± 0.037 
8 
8 
cccbdb 
Jump to histogram
Formula 
Name 
Mode 
Symmetry 
Frequency 
Count

Theory 
Experiment 
ratio 
molecules 
vibrations 
NH 
Imidogen 
1 
Σ 
3209 
3314 
1.033 
1 
1 
SO 
Sulfur monoxide 
1 
Σ 
1142 
1069 
0.936 
2 
2 


1 
Σ 
1144 
1151 
1.006 
2 
3 
PH 
phosphorus monohydride 
1 
Σ 
2299 
2415 
1.050 
3 
4 
How do we calculate the scaling factor?
Histogram of vibrational frequency ratios
Ratios greater than 1.35 are in the 1.35 bin.
Ratios less than 0.7 are in the 0.7 bin.

20 











































15 











































10 











































5 











































0 










































 
0.70 
0.75 
0.80 
0.85 
0.90 
0.95 
1.00 
1.05 
1.10 
1.15 
1.20 
1.25 
1.30 
1.35 
Ratio of experimental frequency to calculated frequency 