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-)

B2PLYP=FULLultrafine/6-31G

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 3168 3168   196 Ag   2972  
2 Ag 1545 1545   105 Ag   1440  
3 Ag 1328 1328   73 Ag   1255  
4 Ag 1101 1101   48 Ag   1053  
5 Ag 645 645   -15 Ag   660  
6 Ag 185 185   -5 Ag   190  
7 Au 3265 3265   228 Au   3037  
8 Au 1127 1127   40 Au   1087  
9 Au 780 780   27 Au   753  
10 Au 104 104   -14 Au   118  
11 Bg 3243 3243   230 Bg   3013  
12 Bg 1336 1336   81 Bg   1255  
13 Bg 946 946   13 Bg   933  
14 Bu 3176 3176   202 Bu   2974  
15 Bu 1541 1541   100 Bu   1441  
16 Bu 1259 1259   73 Bu   1186  
17 Bu 567 567   -22 Bu   589  
18 Bu 179 179   -14 Bu   193  
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.