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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

B3LYP/CEP-31G

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 3573 3460   -103 A   3563  
2 A 1094 1059   -157 A   1216  
3 A 799 773   -363 A   1136  
4 A 584 566   -266 A   831  
5 A 323 313   -235 A   548  
6 A 292 283   -139 A   422  
7 A 230 223   -155 A   379  
8 A 181 175   -49 A   224  
9 B 3569 3456   -110 B   3567  
10 B 1150 1114   -338 B   1452  
11 B 879 851   -306 B   1157  
12 B 632 612   -270 B   882  
13 B 311 301   -257 B   558  
14 B 298 288   -218 B   506  
15 B 199 193   -95 B   288  
The calculated vibrational frequencies were scaled by 0.9684

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.