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

CCSD/Def2TZVPP

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' 198 198   -2762 A'   2960  
2 A' 255 255   -2705 A'   2960  
3 A' 681 681   -765 A'   1446  
4 A' 779 779   -665 A'   1444  
5 A' 1090 1090   -194 A'   1284  
6 A' 1251 1251   48 A'   1203  
7 A' 1344 1344   292 A'   1052  
8 A' 1505 1505   779 A'   726  
9 A' 1512 1512   882 A'   630  
10 A' 3131 3131   2880 A'   251  
11 A' 3142 3142   2940 A'   202  
12 A" 112 112   -2898 A"   3010  
13 A" 770 770   -2240 A"   3010  
14 A" 995 995   -264 A"   1259  
15 A" 1148 1148   37 A"   1111  
16 A" 1315 1315   354 A"   961  
17 A" 3188 3188   2425 A"   763  
18 A" 3213 3213   3090 A"   123  
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.