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Compare vibrational frequencies in CCCBDB for CH2BrCH2Cl (1-bromo-2-chloroethane)

QCISD/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' 189 183   -2777 A'   2960  
2 A' 234 226   -2734 A'   2960  
3 A' 616 597   -849 A'   1446  
4 A' 680 659   -785 A'   1444  
5 A' 1039 1007   -277 A'   1284  
6 A' 1265 1226   23 A'   1203  
7 A' 1338 1297   245 A'   1052  
8 A' 1546 1498   772 A'   726  
9 A' 1549 1502   872 A'   630  
10 A' 3126 3029   2778 A'   251  
11 A' 3134 3038   2836 A'   202  
12 A" 107 104   -2906 A"   3010  
13 A" 779 755   -2255 A"   3010  
14 A" 960 930   -329 A"   1259  
15 A" 1148 1112   1 A"   1111  
16 A" 1343 1301   340 A"   961  
17 A" 3187 3089   2326 A"   763  
18 A" 3211 3112   2989 A"   123  
The calculated vibrational frequencies were scaled by 0.9692

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.