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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

LSDA/STO-3G

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 3564 3191   -372 A   3563  
2 A 1178 1055   -161 A   1216  
3 A 948 849   -287 A   1136  
4 A 633 567   -265 A   831  
5 A 346 310   -238 A   548  
6 A 258 231   -191 A   422  
7 A 161 144   -234 A   379  
8 A 145 130   -94 A   224  
9 B 3565 3192   -375 B   3567  
10 B 1269 1136   -316 B   1452  
11 B 1063 952   -205 B   1157  
12 B 700 627   -255 B   882  
13 B 342 306   -252 B   558  
14 B 283 254   -252 B   506  
15 B 228 204   -84 B   288  
The calculated vibrational frequencies were scaled by 0.8955

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.