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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3020 10 A1 3010  
2 A1 2999 -3 A1 3002  
3 A1 1793 50 A1 1743  
4 A1 1422 -15 A1 1437  
5 A1 1381 -29 A1 1410  
6 A1 1046 10 A1 1036  
7 A1 998 -4 A1 1002  
8 A1 736 13 A1 723  
9 A2 3072 21 A2 3051  
10 A2 1122 -22 A2 1144  
11 A2 919 -18 A2 937  
12 A2 589 -27 A2 616  
13 B1 3085 14 B1 3071  
14 B1 1052 -20 B1 1072  
15 B1 887 -2 B1 889  
16 B1 719 -29 B1 748  
17 B1 290 -70 B1 360  
18 B2 3102 16 B2 3086  
19 B2 2998 -1 B2 2999  
20 B2 1384 31 B2 1353  
21 B2 1101 -73 B2 1174  
22 B2 1029 -96 B2 1125  
23 B2 879 87 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9547

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.