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

CCSD(T)/TZVP

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' 197 189   -2771 A'   2960  
2 A' 249 240   -2720 A'   2960  
3 A' 652 627   -819 A'   1446  
4 A' 760 732   -712 A'   1444  
5 A' 1082 1041   -243 A'   1284  
6 A' 1261 1213   10 A'   1203  
7 A' 1366 1315   263 A'   1052  
8 A' 1498 1442   716 A'   726  
9 A' 1503 1447   817 A'   630  
10 A' 3125 3008   2757 A'   251  
11 A' 3135 3018   2816 A'   202  
12 A" 116 112   -2898 A"   3010  
13 A" 781 752   -2258 A"   3010  
14 A" 994 957   -302 A"   1259  
15 A" 1149 1106   -5 A"   1111  
16 A" 1309 1260   299 A"   961  
17 A" 3187 3068   2305 A"   763  
18 A" 3212 3092   2969 A"   123  
The calculated vibrational frequencies were scaled by 0.9625

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.