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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3040 30 A1 3010  
2 A1 3017 15 A1 3002  
3 A1 1788 45 A1 1743  
4 A1 1420 -17 A1 1437  
5 A1 1381 -29 A1 1410  
6 A1 1047 11 A1 1036  
7 A1 987 -15 A1 1002  
8 A1 737 14 A1 723  
9 A2 3089 38 A2 3051  
10 A2 1118 -26 A2 1144  
11 A2 919 -18 A2 937  
12 A2 587 -29 A2 616  
13 B1 3102 31 B1 3071  
14 B1 1048 -24 B1 1072  
15 B1 866 -23 B1 889  
16 B1 718 -30 B1 748  
17 B1 284 -76 B1 360  
18 B2 3121 35 B2 3086  
19 B2 3017 18 B2 2999  
20 B2 1383 30 B2 1353  
21 B2 1099 -75 B2 1174  
22 B2 1015 -110 B2 1125  
23 B2 880 88 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9897

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.