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Compare vibrational frequencies in CCCBDB for C3F6 (hexafluoropropene)

mPW1PW91/6-311G*

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' 1869 1784   -12 A'   1796  
2 A' 1425 1360   -38 A'   1398  
3 A' 1364 1301   -33 A'   1334  
4 A' 1239 1182   -30 A'   1212  
5 A' 1236 1180   63 A'   1117  
6 A' 1057 1009   -27 A'   1036  
7 A' 781 745   -21 A'   766  
8 A' 667 636   -18 A'   654  
9 A' 608 581   -23 A'   604  
10 A' 519 495   -17 A'   512  
11 A' 373 356   -21 A'   377  
12 A' 366 349   -16 A'   365  
13 A' 255 244   -45 A'   289  
14 A' 176 168   -3 A'   171  
15 A" 1198 1143   -35 A"   1178  
16 A" 676 645   -3 A"   648  
17 A" 582 555   -4 A"   559  
18 A" 472 450   -11 A"   461  
19 A" 247 236   -19 A"   255  
20 A" 125 119   -7 A"   126  
21 A" 28 27   -33 A"   60  
The calculated vibrational frequencies were scaled by 0.9544

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.