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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3035 25 A1 3010  
2 A1 3011 9 A1 3002  
3 A1 1831 88 A1 1743  
4 A1 1376 -61 A1 1437  
5 A1 1329 -81 A1 1410  
6 A1 1072 36 A1 1036  
7 A1 960 -42 A1 1002  
8 A1 752 29 A1 723  
9 A2 3094 43 A2 3051  
10 A2 1093 -51 A2 1144  
11 A2 892 -45 A2 937  
12 A2 572 -44 A2 616  
13 B1 3106 35 B1 3071  
14 B1 1020 -52 B1 1072  
15 B1 853 -36 B1 889  
16 B1 708 -40 B1 748  
17 B1 283 -77 B1 360  
18 B2 3132 46 B2 3086  
19 B2 3011 12 B2 2999  
20 B2 1323 -30 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 994 -131 B2 1125  
23 B2 875 83 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.989

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.