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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 20 A1 3010  
2 A1 3015 13 A1 3002  
3 A1 1763 20 A1 1743  
4 A1 1453 16 A1 1437  
5 A1 1408 -2 A1 1410  
6 A1 1034 -2 A1 1036  
7 A1 1020 18 A1 1002  
8 A1 712 -11 A1 723  
9 A2 3088 37 A2 3051  
10 A2 1132 -12 A2 1144  
11 A2 923 -14 A2 937  
12 A2 595 -21 A2 616  
13 B1 3099 28 B1 3071  
14 B1 1063 -9 B1 1072  
15 B1 848 -41 B1 889  
16 B1 734 -14 B1 748  
17 B1 249 -111 B1 360  
18 B2 3116 30 B2 3086  
19 B2 3011 12 B2 2999  
20 B2 1420 67 B2 1353  
21 B2 1112 -62 B2 1174  
22 B2 1056 -69 B2 1125  
23 B2 880 88 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9454

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.