return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

HF/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 3898 3520   -43 A   3563  
2 A 1242 1122   -94 A   1216  
3 A 874 789   -347 A   1136  
4 A 672 607   -225 A   831  
5 A 407 368   -180 A   548  
6 A 330 298   -124 A   422  
7 A 275 249   -130 A   379  
8 A 220 198   -26 A   224  
9 B 3893 3515   -52 B   3567  
10 B 1299 1173   -280 B   1452  
11 B 874 790   -367 B   1157  
12 B 853 770   -111 B   882  
13 B 375 338   -220 B   558  
14 B 360 325   -181 B   506  
15 B 242 218   -69 B   288  
The calculated vibrational frequencies were scaled by 0.9029

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.