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

QCISD/6-31G(2df,p)

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' 202 192   -2768 A'   2960  
2 A' 258 245   -2715 A'   2960  
3 A' 690 654   -792 A'   1446  
4 A' 783 742   -702 A'   1444  
5 A' 1090 1032   -252 A'   1284  
6 A' 1256 1190   -13 A'   1203  
7 A' 1351 1280   228 A'   1052  
8 A' 1515 1435   709 A'   726  
9 A' 1518 1438   808 A'   630  
10 A' 3148 2982   2731 A'   251  
11 A' 3155 2989   2787 A'   202  
12 A" 115 109   -2901 A"   3010  
13 A" 775 734   -2276 A"   3010  
14 A" 999 947   -312 A"   1259  
15 A" 1152 1091   -20 A"   1111  
16 A" 1315 1246   285 A"   961  
17 A" 3207 3039   2276 A"   763  
18 A" 3229 3059   2936 A"   123  
The calculated vibrational frequencies were scaled by 0.9474

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.