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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 15 A1 3010  
2 A1 3010 8 A1 3002  
3 A1 1758 15 A1 1743  
4 A1 1420 -17 A1 1437  
5 A1 1381 -29 A1 1410  
6 A1 1029 -7 A1 1036  
7 A1 994 -8 A1 1002  
8 A1 726 3 A1 723  
9 A2 3092 41 A2 3051  
10 A2 1120 -24 A2 1144  
11 A2 920 -17 A2 937  
12 A2 591 -25 A2 616  
13 B1 3103 32 B1 3071  
14 B1 1049 -23 B1 1072  
15 B1 879 -10 B1 889  
16 B1 720 -28 B1 748  
17 B1 279 -81 B1 360  
18 B2 3114 28 B2 3086  
19 B2 3008 9 B2 2999  
20 B2 1385 32 B2 1353  
21 B2 1095 -79 B2 1174  
22 B2 1023 -102 B2 1125  
23 B2 878 86 B2 792  
24 B2 336 46 B2 290  
The calculated vibrational frequencies were scaled by 0.9445

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.