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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

QCISD/3-21G

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' 1858 1801   5 A'   1796  
2 A' 1405 1362   -36 A'   1398  
3 A' 1359 1317   -17 A'   1334  
4 A' 1301 1261   49 A'   1212  
5 A' 1230 1193   76 A'   1117  
6 A' 1035 1003   -33 A'   1036  
7 A' 733 710   -56 A'   766  
8 A' 632 612   -42 A'   654  
9 A' 587 569   -35 A'   604  
10 A' 493 478   -34 A'   512  
11 A' 358 347   -30 A'   377  
12 A' 351 340   -25 A'   365  
13 A' 242 234   -55 A'   289  
14 A' 192 186   15 A'   171  
15 A" 1275 1236   58 A"   1178  
16 A" 675 654   6 A"   648  
17 A" 557 540   -19 A"   559  
18 A" 455 441   -20 A"   461  
19 A" 242 235   -20 A"   255  
20 A" 132 128   2 A"   126  
21 A" 12i 11i   -71 A"   60  
The calculated vibrational frequencies were scaled by 0.9692

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.