return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH2BrCH2Br (Ethane, 1,2-dibromo-)

PM3

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 Ag 3088 3008   36 Ag   2972  
2 Ag 1419 1382   -58 Ag   1440  
3 Ag 1304 1270   15 Ag   1255  
4 Ag 1151 1121   68 Ag   1053  
5 Ag 720 701   41 Ag   660  
6 Ag 208 203   13 Ag   190  
7 Au 3053 2973   -64 Au   3037  
8 Au 1013 987   -100 Au   1087  
9 Au 795 774   21 Au   753  
10 Au 45 44   -74 Au   118  
11 Bg 3040 2961   -52 Bg   3013  
12 Bg 1102 1073   -182 Bg   1255  
13 Bg 949 924   -9 Bg   933  
14 Bu 3089 3008   34 Bu   2974  
15 Bu 1350 1315   -126 Bu   1441  
16 Bu 1179 1148   -38 Bu   1186  
17 Bu 695 676   87 Bu   589  
18 Bu 191 186   -7 Bu   193  
The calculated vibrational frequencies were scaled by 0.974

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.