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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

BLYP/cc-pVDZ

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 3550 3556   -7 A   3563  
2 A 1106 1108   -108 A   1216  
3 A 1074 1075   -61 A   1136  
4 A 680 681   -150 A   831  
5 A 447 448   -100 A   548  
6 A 376 376   -45 A   422  
7 A 309 310   -69 A   379  
8 A 209 210   -14 A   224  
9 B 3547 3552   -14 B   3567  
10 B 1322 1325   -128 B   1452  
11 B 1105 1107   -50 B   1157  
12 B 745 746   -135 B   882  
13 B 457 458   -100 B   558  
14 B 417 418   -88 B   506  
15 B 285 285   -2 B   288  
The calculated vibrational frequencies were scaled by 1.0016

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.