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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

B3PW91/6-31G(2df,p)

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' 1853 1781   -15 A'   1796  
2 A' 1420 1365   -33 A'   1398  
3 A' 1368 1315   -19 A'   1334  
4 A' 1249 1201   -11 A'   1212  
5 A' 1243 1195   78 A'   1117  
6 A' 1061 1020   -16 A'   1036  
7 A' 779 749   -17 A'   766  
8 A' 663 638   -16 A'   654  
9 A' 606 583   -21 A'   604  
10 A' 516 496   -16 A'   512  
11 A' 370 356   -21 A'   377  
12 A' 363 349   -16 A'   365  
13 A' 249 239   -50 A'   289  
14 A' 176 169   -2 A'   171  
15 A" 1202 1155   -23 A"   1178  
16 A" 666 641   -7 A"   648  
17 A" 579 556   -3 A"   559  
18 A" 468 450   -11 A"   461  
19 A" 244 234   -21 A"   255  
20 A" 123 119   -7 A"   126  
21 A" 28 27   -33 A"   60  
The calculated vibrational frequencies were scaled by 0.9614

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.