return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3CF3 (Ethane, 1,1,1-trifluoro-)

mPW1PW91/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 A1 3363 2956   -18 A1   2974  
2 A1 1540 1354   -58 A1   1412  
3 A1 1262 1109   -169 A1   1278  
4 A1 837 736   -92 A1   828  
5 A1 541 475   -131 A1   606  
6 A2 139 122   -103 A2   225  
7 E 3546 3117   75 E   3042  
8 E 1668 1466   16 E   1450  
9 E 1376 1209   -21 E   1230  
10 E 1031 906   -58 E   964  
11 E 486 427   -113 E   540  
12 E 328 288   -77 E   365  
The calculated vibrational frequencies were scaled by 0.8789

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.