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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3036 26 A1 3010  
2 A1 3018 16 A1 3002  
3 A1 1777 34 A1 1743  
4 A1 1421 -16 A1 1437  
5 A1 1383 -27 A1 1410  
6 A1 1042 6 A1 1036  
7 A1 984 -18 A1 1002  
8 A1 732 9 A1 723  
9 A2 3086 35 A2 3051  
10 A2 1120 -24 A2 1144  
11 A2 919 -18 A2 937  
12 A2 590 -26 A2 616  
13 B1 3099 28 B1 3071  
14 B1 1049 -23 B1 1072  
15 B1 871 -18 B1 889  
16 B1 722 -26 B1 748  
17 B1 277 -83 B1 360  
18 B2 3115 29 B2 3086  
19 B2 3018 19 B2 2999  
20 B2 1386 33 B2 1353  
21 B2 1099 -75 B2 1174  
22 B2 1020 -105 B2 1125  
23 B2 877 85 B2 792  
24 B2 344 54 B2 290  
The calculated vibrational frequencies were scaled by 0.9931

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.