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 C2Cl4 (Tetrachloroethylene)

B97D3/6-31+G**

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 1567 1540   -31 Ag   1571  
2 Ag 437 429   -18 Ag   447  
3 Ag 239 235   -2 Ag   237  
4 Au 90 88   -22 Au   110  
5 B1u 750 737   -40 B1u   777  
6 B1u 314 309   -1 B1u   310  
7 B2g 496 488   -24 B2g   512  
8 B2u 852 837   -71 B2u   908  
9 B2u 176 173   -3 B2u   176  
10 B3g 933 917   -83 B3g   1000  
11 B3g 336 330   -17 B3g   347  
12 B3u 284 279   -9 B3u   288  
The calculated vibrational frequencies were scaled by 0.9828

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.