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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

PBEPBE/3-21G

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 3272 3243   -320 A   3563  
2 A 1162 1151   -65 A   1216  
3 A 978 969   -167 A   1136  
4 A 634 628   -203 A   831  
5 A 399 395   -153 A   548  
6 A 360 357   -65 A   422  
7 A 238 235   -143 A   379  
8 A 154 152   -72 A   224  
9 B 3273 3243   -323 B   3567  
10 B 1208 1197   -256 B   1452  
11 B 1079 1069   -88 B   1157  
12 B 710 703   -179 B   882  
13 B 366 363   -195 B   558  
14 B 362 359   -147 B   506  
15 B 184 182   -105 B   288  
The calculated vibrational frequencies were scaled by 0.9909

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.