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Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

B3PW91/3-21G*

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 3048 2924   15 A1   2909  
2 A1 1475 1415   34 A1   1381  
3 A1 732 702   -31 A1   733  
4 A2 276 265   67 A2   198  
5 E 3117 2990   35 E   2955  
6 E 1552 1489   38 E   1451  
7 E 1127 1082   83 E   999  
8 E 345 331   -4 E   335  
9 T1 3115 2989   14 T1   2975  
10 T1 1544 1481   20 T1   1461  
11 T1 1002 962   30 T1   932  
12 T1 333 320   117 T1   203  
13 T2 3121 2995   36 T2   2959  
14 T2 3041 2918   42 T2   2876  
15 T2 1581 1516   41 T2   1475  
16 T2 1441 1382   10 T2   1372  
17 T2 1304 1251   -5 T2   1256  
18 T2 953 915   -10 T2   925  
19 T2 423 406   -12 T2   418  
The calculated vibrational frequencies were scaled by 0.9594

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.