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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 21 A1 3010  
2 A1 3015 13 A1 3002  
3 A1 1763 20 A1 1743  
4 A1 1414 -23 A1 1437  
5 A1 1371 -39 A1 1410  
6 A1 1028 -8 A1 1036  
7 A1 986 -16 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3104 53 A2 3051  
10 A2 1111 -33 A2 1144  
11 A2 910 -27 A2 937  
12 A2 583 -33 A2 616  
13 B1 3115 44 B1 3071  
14 B1 1040 -32 B1 1072  
15 B1 862 -27 B1 889  
16 B1 718 -30 B1 748  
17 B1 266 -94 B1 360  
18 B2 3130 44 B2 3086  
19 B2 3013 14 B2 2999  
20 B2 1371 18 B2 1353  
21 B2 1093 -81 B2 1174  
22 B2 1012 -113 B2 1125  
23 B2 876 84 B2 792  
24 B2 331 41 B2 290  
The calculated vibrational frequencies were scaled by 0.9504

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.