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 CF2CCl2 (difluorodichloroethylene)

BLYP/STO-3G

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 A1 1674 1549   -200 A1   1749  
2 A1 1028 951   -81 A1   1032  
3 A1 569 526   -96 A1   622  
4 A1 390 361   -73 A1   434  
5 A1 222 205   -53 A1   258  
6 A2 134 124   -43 A2   167  
7 B1 474 438   -126 B1   564 B1 and B2 switched
8 B1 241 223   -100 B1   323 B1 and B2 switched
9 B2 1381 1277   -50 B2   1327 B1 and B2 switched
10 B2 987 913   -76 B2   989 B1 and B2 switched
11 B2 418 387   -72 B2   459 B1 and B2 switched
12 B2 145 134   -58 B2   192 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9252

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.