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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

MP4/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' 1841 1780   -16 A'   1796  
2 A' 1434 1387   -11 A'   1398  
3 A' 1356 1311   -23 A'   1334  
4 A' 1248 1207   -5 A'   1212  
5 A' 1215 1175   58 A'   1117  
6 A' 1031 997   -39 A'   1036  
7 A' 758 733   -33 A'   766  
8 A' 650 629   -25 A'   654  
9 A' 601 581   -23 A'   604  
10 A' 509 492   -20 A'   512  
11 A' 368 356   -21 A'   377  
12 A' 360 348   -17 A'   365  
13 A' 249 241   -48 A'   289  
14 A' 178 172   1 A'   171  
15 A" 1214 1173   -5 A"   1178  
16 A" 644 623   -25 A"   648  
17 A" 564 545   -14 A"   559  
18 A" 466 450   -11 A"   461  
19 A" 245 237   -18 A"   255  
20 A" 126 122   -4 A"   126  
21 A" 38 37   -23 A"   60  
The calculated vibrational frequencies were scaled by 0.9669

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.