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 C5H12 (Propane, 2,2-dimethyl-)

mPW1PW91/3-21G

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 3064 2925   16 A1   2909  
2 A1 1483 1416   35 A1   1381  
3 A1 740 706   -27 A1   733  
4 A2 276 264   66 A2   198  
5 E 3135 2993   38 E   2955  
6 E 1559 1488   37 E   1451  
7 E 1134 1082   83 E   999  
8 E 347 331   -4 E   335  
9 T1 3134 2991   16 T1   2975  
10 T1 1551 1480   19 T1   1461  
11 T1 1008 962   30 T1   932  
12 T1 334 319   116 T1   203  
13 T2 3139 2997   38 T2   2959  
14 T2 3058 2919   43 T2   2876  
15 T2 1588 1516   41 T2   1475  
16 T2 1449 1383   11 T2   1372  
17 T2 1315 1255   -1 T2   1256  
18 T2 963 919   -6 T2   925  
19 T2 425 406   -12 T2   418  
The calculated vibrational frequencies were scaled by 0.9546

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.