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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

LSDA/6-31G

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' 1831 1794   -2 A'   1796  
2 A' 1401 1373   -25 A'   1398  
3 A' 1331 1304   -30 A'   1334  
4 A' 1211 1187   -25 A'   1212  
5 A' 1194 1169   52 A'   1117  
6 A' 1013 993   -43 A'   1036  
7 A' 730 715   -51 A'   766  
8 A' 616 603   -51 A'   654  
9 A' 571 560   -44 A'   604  
10 A' 474 464   -48 A'   512  
11 A' 354 347   -30 A'   377  
12 A' 339 332   -33 A'   365  
13 A' 234 230   -59 A'   289  
14 A' 173 170   -1 A'   171  
15 A" 1156 1133   -45 A"   1178  
16 A" 641 628   -20 A"   648  
17 A" 522 512   -47 A"   559  
18 A" 422 414   -47 A"   461  
19 A" 224 220   -35 A"   255  
20 A" 116 113   -13 A"   126  
21 A" 10 9   -51 A"   60  
The calculated vibrational frequencies were scaled by 0.9797

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.