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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

HF/SDD

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 3975 3579   16 A   3563  
2 A 1214 1093   -123 A   1216  
3 A 874 787   -349 A   1136  
4 A 681 613   -218 A   831  
5 A 424 382   -166 A   548  
6 A 345 311   -111 A   422  
7 A 296 266   -112 A   379  
8 A 229 206   -18 A   224  
9 B 3970 3574   8 B   3567  
10 B 1265 1139   -313 B   1452  
11 B 893 804   -353 B   1157  
12 B 847 763   -119 B   882  
13 B 402 362   -196 B   558  
14 B 385 346   -160 B   506  
15 B 229 206   -82 B   288  
The calculated vibrational frequencies were scaled by 0.9004

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.