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 C2H3I (Vinyl iodide)

TPSSh/STO-3G

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' 3544 3544   429 A'   3115  
2 A' 3447 3447   397 A'   3050  
3 A' 3391 3391   396 A'   2995  
4 A' 1790 1790   197 A'   1593  
5 A' 1539 1539   163 A'   1376  
6 A' 1386 1386   144 A'   1242  
7 A' 1092 1092   100 A'   992  
8 A' 606 606   60 A'   545  
9 A' 332 332   23 A'   309  
10 A" 1075 1075   126 A"   948  
11 A" 972 972   62 A"   910  
12 A" 589 589   49 A"   539  
The calculated vibrational frequencies were scaled by 1

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.