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

B3LYP/cc-pVDZ

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 3026 2936   27 A1   2909  
2 A1 1420 1377   -4 A1   1381  
3 A1 735 713   -20 A1   733  
4 A2 229 222   24 A2   198  
5 E 3090 2997   42 E   2955  
6 E 1462 1418   -33 E   1451  
7 E 1080 1048   49 E   999  
8 E 334 324   -11 E   335  
9 T1 3089 2996   21 T1   2975  
10 T1 1455 1411   -50 T1   1461  
11 T1 953 924   -8 T1   932  
12 T1 306 297   94 T1   203  
13 T2 3095 3002   43 T2   2959  
14 T2 3017 2926   50 T2   2876  
15 T2 1493 1448   -27 T2   1475  
16 T2 1382 1340   -32 T2   1372  
17 T2 1269 1231   -25 T2   1256  
18 T2 935 907   -18 T2   925  
19 T2 422 410   -8 T2   418  
The calculated vibrational frequencies were scaled by 0.97

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.