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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

HF/CEP-121G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3917 3574   11 A   3563  
2 A 1257 1147   -69 A   1216  
3 A 810 739   -396 A   1136  
4 A 604 551   -280 A   831  
5 A 384 350   -198 A   548  
6 A 336 306   -115 A   422  
7 A 256 234   -145 A   379  
8 A 227 207   -17 A   224  
9 B 3912 3570   3 B   3567  
10 B 1300 1186   -266 B   1452  
11 B 823 751   -406 B   1157  
12 B 749 683   -198 B   882  
13 B 349 318   -240 B   558  
14 B 342 312   -194 B   506  
15 B 259 236   -51 B   288  
The calculated vibrational frequencies were scaled by 0.9125

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.