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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3014 4 A1 3010  
2 A1 3009 7 A1 3002  
3 A1 1778 35 A1 1743  
4 A1 1410 -27 A1 1437  
5 A1 1367 -43 A1 1410  
6 A1 1076 40 A1 1036  
7 A1 1007 5 A1 1002  
8 A1 743 20 A1 723  
9 A2 3129 78 A2 3051  
10 A2 1101 -43 A2 1144  
11 A2 902 -35 A2 937  
12 A2 587 -29 A2 616  
13 B1 3134 63 B1 3071  
14 B1 1033 -39 B1 1072  
15 B1 853 -36 B1 889  
16 B1 716 -32 B1 748  
17 B1 280 -80 B1 360  
18 B2 3145 59 B2 3086  
19 B2 3004 5 B2 2999  
20 B2 1381 28 B2 1353  
21 B2 1105 -69 B2 1174  
22 B2 1046 -79 B2 1125  
23 B2 871 79 B2 792  
24 B2 324 34 B2 290  
The calculated vibrational frequencies were scaled by 0.8955

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.