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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

B1B95/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 3631 3476   -87 A   3563  
2 A 1091 1045   -171 A   1216  
3 A 841 805   -330 A   1136  
4 A 607 582   -250 A   831  
5 A 334 320   -228 A   548  
6 A 298 285   -137 A   422  
7 A 238 228   -150 A   379  
8 A 181 173   -51 A   224  
9 B 3627 3472   -94 B   3567  
10 B 1155 1106   -346 B   1452  
11 B 929 890   -267 B   1157  
12 B 656 629   -253 B   882  
13 B 330 316   -242 B   558  
14 B 307 294   -212 B   506  
15 B 183 175   -112 B   288  
The calculated vibrational frequencies were scaled by 0.9575

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.