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 C3F6 (hexafluoropropene)

MP4=FULL/cc-pVDZ

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' 1844 1780   -16 A'   1796  
2 A' 1436 1386   -12 A'   1398  
3 A' 1357 1310   -24 A'   1334  
4 A' 1249 1205   -7 A'   1212  
5 A' 1216 1174   57 A'   1117  
6 A' 1032 996   -40 A'   1036  
7 A' 759 733   -33 A'   766  
8 A' 651 628   -26 A'   654  
9 A' 601 580   -24 A'   604  
10 A' 510 492   -20 A'   512  
11 A' 369 356   -21 A'   377  
12 A' 361 348   -17 A'   365  
13 A' 249 240   -49 A'   289  
14 A' 178 171   0 A'   171  
15 A" 1215 1172   -6 A"   1178  
16 A" 646 624   -24 A"   648  
17 A" 565 545   -14 A"   559  
18 A" 466 450   -11 A"   461  
19 A" 245 237   -18 A"   255  
20 A" 126 121   -5 A"   126  
21 A" 36 34   -26 A"   60  
The calculated vibrational frequencies were scaled by 0.9651

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.