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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3026 16 A1 3010  
2 A1 3003 1 A1 3002  
3 A1 1777 34 A1 1743  
4 A1 1426 -11 A1 1437  
5 A1 1385 -25 A1 1410  
6 A1 1037 1 A1 1036  
7 A1 997 -5 A1 1002  
8 A1 727 4 A1 723  
9 A2 3076 25 A2 3051  
10 A2 1119 -25 A2 1144  
11 A2 915 -22 A2 937  
12 A2 588 -28 A2 616  
13 B1 3088 17 B1 3071  
14 B1 1050 -22 B1 1072  
15 B1 876 -13 B1 889  
16 B1 727 -21 B1 748  
17 B1 282 -78 B1 360  
18 B2 3110 24 B2 3086  
19 B2 3002 3 B2 2999  
20 B2 1389 36 B2 1353  
21 B2 1099 -75 B2 1174  
22 B2 1030 -95 B2 1125  
23 B2 875 83 B2 792  
24 B2 341 51 B2 290  
The calculated vibrational frequencies were scaled by 0.9601

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.