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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3038 28 A1 3010  
2 A1 3017 15 A1 3002  
3 A1 1778 35 A1 1743  
4 A1 1428 -9 A1 1437  
5 A1 1388 -22 A1 1410  
6 A1 1030 -6 A1 1036  
7 A1 988 -14 A1 1002  
8 A1 714 -9 A1 723  
9 A2 3090 39 A2 3051  
10 A2 1117 -27 A2 1144  
11 A2 916 -21 A2 937  
12 A2 590 -26 A2 616  
13 B1 3102 31 B1 3071  
14 B1 1047 -25 B1 1072  
15 B1 897 8 B1 889  
16 B1 723 -25 B1 748  
17 B1 268 -92 B1 360  
18 B2 3123 37 B2 3086  
19 B2 3015 16 B2 2999  
20 B2 1393 40 B2 1353  
21 B2 1101 -73 B2 1174  
22 B2 1019 -106 B2 1125  
23 B2 871 79 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9704

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.