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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3019 9 A1 3010  
2 A1 2994 -8 A1 3002  
3 A1 1778 35 A1 1743  
4 A1 1441 4 A1 1437  
5 A1 1400 -10 A1 1410  
6 A1 1031 -5 A1 1036  
7 A1 1006 4 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3063 12 A2 3051  
10 A2 1127 -17 A2 1144  
11 A2 925 -12 A2 937  
12 A2 594 -22 A2 616  
13 B1 3074 3 B1 3071  
14 B1 1058 -14 B1 1072  
15 B1 878 -11 B1 889  
16 B1 727 -21 B1 748  
17 B1 283 -77 B1 360  
18 B2 3099 13 B2 3086  
19 B2 2994 -5 B2 2999  
20 B2 1407 54 B2 1353  
21 B2 1103 -71 B2 1174  
22 B2 1036 -89 B2 1125  
23 B2 871 79 B2 792  
24 B2 340 50 B2 290  
The calculated vibrational frequencies were scaled by 0.9608

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.