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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

MP2/3-21G

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 3435 3279   -284 A   3563  
2 A 1191 1137   -79 A   1216  
3 A 1088 1039   -97 A   1136  
4 A 717 685   -147 A   831  
5 A 455 435   -114 A   548  
6 A 375 358   -64 A   422  
7 A 278 265   -113 A   379  
8 A 154 147   -77 A   224  
9 B 3437 3280   -286 B   3567  
10 B 1298 1239   -214 B   1452  
11 B 1158 1105   -52 B   1157  
12 B 790 754   -128 B   882  
13 B 425 405   -153 B   558  
14 B 401 383   -123 B   506  
15 B 178 170   -117 B   288  
The calculated vibrational frequencies were scaled by 0.9545

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.