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

CID/6-311G*

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' 207 193   -2767 A'   2960  
2 A' 263 244   -2716 A'   2960  
3 A' 696 646   -800 A'   1446  
4 A' 809 751   -693 A'   1444  
5 A' 1120 1040   -244 A'   1284  
6 A' 1320 1226   23 A'   1203  
7 A' 1425 1324   272 A'   1052  
8 A' 1561 1450   724 A'   726  
9 A' 1563 1452   822 A'   630  
10 A' 3210 2982   2731 A'   251  
11 A' 3217 2988   2786 A'   202  
12 A" 121 112   -2898 A"   3010  
13 A" 801 744   -2266 A"   3010  
14 A" 1045 971   -288 A"   1259  
15 A" 1215 1129   18 A"   1111  
16 A" 1371 1273   312 A"   961  
17 A" 3270 3038   2275 A"   763  
18 A" 3292 3059   2936 A"   123  
The calculated vibrational frequencies were scaled by 0.9291

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.