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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

B3PW91/6-31G

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 3565 3414   -149 A   3563  
2 A 1124 1077   -139 A   1216  
3 A 890 852   -284 A   1136  
4 A 631 604   -228 A   831  
5 A 363 348   -200 A   548  
6 A 290 278   -144 A   422  
7 A 223 214   -165 A   379  
8 A 149 143   -81 A   224  
9 B 3561 3411   -156 B   3567  
10 B 1206 1155   -297 B   1452  
11 B 986 944   -213 B   1157  
12 B 694 665   -217 B   882  
13 B 344 329   -229 B   558  
14 B 324 311   -195 B   506  
15 B 185 177   -111 B   288  
The calculated vibrational frequencies were scaled by 0.9577

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.