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Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

B3LYP/CEP-121G

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 3546 3456   -107 A   3563  
2 A 1109 1081   -135 A   1216  
3 A 809 789   -347 A   1136  
4 A 589 574   -258 A   831  
5 A 335 326   -222 A   548  
6 A 310 302   -119 A   422  
7 A 228 222   -156 A   379  
8 A 175 170   -54 A   224  
9 B 3543 3453   -114 B   3567  
10 B 1165 1135   -318 B   1452  
11 B 888 866   -291 B   1157  
12 B 643 627   -255 B   882  
13 B 320 312   -246 B   558  
14 B 306 298   -208 B   506  
15 B 222 216   -71 B   288  
The calculated vibrational frequencies were scaled by 0.9745

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.