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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

CCD/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' 1857 1782   -14 A'   1796  
2 A' 1395 1339   -59 A'   1398  
3 A' 1314 1260   -74 A'   1334  
4 A' 1236 1186   -26 A'   1212  
5 A' 1184 1136   19 A'   1117  
6 A' 997 957   -79 A'   1036  
7 A' 714 685   -81 A'   766  
8 A' 609 585   -69 A'   654  
9 A' 568 545   -59 A'   604  
10 A' 473 454   -58 A'   512  
11 A' 353 339   -38 A'   377  
12 A' 343 329   -36 A'   365  
13 A' 249 239   -50 A'   289  
14 A' 177 170   -1 A'   171  
15 A" 1210 1161   -17 A"   1178  
16 A" 625 600   -48 A"   648  
17 A" 497 477   -82 A"   559  
18 A" 428 410   -51 A"   461  
19 A" 231 221   -34 A"   255  
20 A" 122 117   -9 A"   126  
21 A" 22 21   -39 A"   60  
The calculated vibrational frequencies were scaled by 0.9595

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.