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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3014 4 A1 3010  
2 A1 3001 -1 A1 3002  
3 A1 1791 48 A1 1743  
4 A1 1447 10 A1 1437  
5 A1 1417 7 A1 1410  
6 A1 1041 5 A1 1036  
7 A1 1032 30 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3073 22 A2 3051  
10 A2 1134 -10 A2 1144  
11 A2 939 2 A2 937  
12 A2 612 -4 A2 616  
13 B1 3087 16 B1 3071  
14 B1 1072 -0 B1 1072  
15 B1 918 29 B1 889  
16 B1 748 -0 B1 748  
17 B1 295 -65 B1 360  
18 B2 3098 12 B2 3086  
19 B2 2997 -2 B2 2999  
20 B2 1421 68 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1080 -45 B2 1125  
23 B2 875 83 B2 792  
24 B2 349 59 B2 290  
The calculated vibrational frequencies were scaled by 0.9466

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.