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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3011 1 A1 3010  
2 A1 2994 -8 A1 3002  
3 A1 1775 32 A1 1743  
4 A1 1421 -16 A1 1437  
5 A1 1382 -28 A1 1410  
6 A1 1037 1 A1 1036  
7 A1 993 -9 A1 1002  
8 A1 728 5 A1 723  
9 A2 3063 12 A2 3051  
10 A2 1121 -23 A2 1144  
11 A2 919 -18 A2 937  
12 A2 592 -24 A2 616  
13 B1 3076 5 B1 3071  
14 B1 1051 -21 B1 1072  
15 B1 886 -3 B1 889  
16 B1 722 -26 B1 748  
17 B1 285 -75 B1 360  
18 B2 3091 5 B2 3086  
19 B2 2994 -5 B2 2999  
20 B2 1386 33 B2 1353  
21 B2 1100 -74 B2 1174  
22 B2 1030 -95 B2 1125  
23 B2 875 83 B2 792  
24 B2 344 54 B2 290  
The calculated vibrational frequencies were scaled by 0.9616

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.