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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3009 7 A1 3002  
3 A1 1784 41 A1 1743  
4 A1 1415 -22 A1 1437  
5 A1 1373 -37 A1 1410  
6 A1 1040 4 A1 1036  
7 A1 981 -21 A1 1002  
8 A1 727 4 A1 723  
9 A2 3086 35 A2 3051  
10 A2 1111 -33 A2 1144  
11 A2 908 -29 A2 937  
12 A2 583 -33 A2 616  
13 B1 3097 26 B1 3071  
14 B1 1039 -33 B1 1072  
15 B1 887 -2 B1 889  
16 B1 719 -29 B1 748  
17 B1 271 -89 B1 360  
18 B2 3119 33 B2 3086  
19 B2 3007 8 B2 2999  
20 B2 1377 24 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 1011 -114 B2 1125  
23 B2 873 81 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9646

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.