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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 13 A1 3010  
2 A1 3002 0 A1 3002  
3 A1 1784 41 A1 1743  
4 A1 1420 -17 A1 1437  
5 A1 1378 -32 A1 1410  
6 A1 1043 7 A1 1036  
7 A1 993 -9 A1 1002  
8 A1 734 11 A1 723  
9 A2 3075 24 A2 3051  
10 A2 1114 -30 A2 1144  
11 A2 909 -28 A2 937  
12 A2 583 -33 A2 616  
13 B1 3086 15 B1 3071  
14 B1 1044 -28 B1 1072  
15 B1 876 -13 B1 889  
16 B1 722 -26 B1 748  
17 B1 281 -79 B1 360  
18 B2 3107 21 B2 3086  
19 B2 3001 2 B2 2999  
20 B2 1381 28 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 1026 -99 B2 1125  
23 B2 876 84 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9566

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.