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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 21 A1 3010  
2 A1 3006 4 A1 3002  
3 A1 1799 56 A1 1743  
4 A1 1408 -29 A1 1437  
5 A1 1365 -45 A1 1410  
6 A1 1048 12 A1 1036  
7 A1 989 -13 A1 1002  
8 A1 734 11 A1 723  
9 A2 3085 34 A2 3051  
10 A2 1112 -32 A2 1144  
11 A2 909 -28 A2 937  
12 A2 583 -33 A2 616  
13 B1 3097 26 B1 3071  
14 B1 1040 -32 B1 1072  
15 B1 875 -14 B1 889  
16 B1 721 -27 B1 748  
17 B1 283 -77 B1 360  
18 B2 3123 37 B2 3086  
19 B2 3005 6 B2 2999  
20 B2 1363 10 B2 1353  
21 B2 1099 -75 B2 1174  
22 B2 1017 -108 B2 1125  
23 B2 877 85 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.965

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.