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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

HSEh1PBE/STO-3G

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 1617   -179 A'   1796  
2 A' 1484 1310   -88 A'   1398  
3 A' 1373 1213   -121 A'   1334  
4 A' 1324 1169   -43 A'   1212  
5 A' 1229 1085   -32 A'   1117  
6 A' 1050 927   -109 A'   1036  
7 A' 745 658   -108 A'   766  
8 A' 620 548   -106 A'   654  
9 A' 555 490   -114 A'   604  
10 A' 460 406   -106 A'   512  
11 A' 339 299   -78 A'   377  
12 A' 326 288   -77 A'   365  
13 A' 218 192   -97 A'   289  
14 A' 148 130   -41 A'   171  
15 A" 1297 1145   -33 A"   1178  
16 A" 589 520   -128 A"   648  
17 A" 503 444   -115 A"   559  
18 A" 414 366   -95 A"   461  
19 A" 220 194   -61 A"   255  
20 A" 116 102   -24 A"   126  
21 A" 18 16   -44 A"   60  
The calculated vibrational frequencies were scaled by 0.8831

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.