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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-311G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3119 3014   4 A1   3010  
2 A1 3100 2995   -7 A1   3002  
3 A1 1837 1775   32 A1   1743  
4 A1 1496 1446   9 A1   1437  
5 A1 1455 1406   -4 A1   1410  
6 A1 1066 1030   -6 A1   1036  
7 A1 1035 1000   -2 A1   1002  
8 A1 742 717   -6 A1   723  
9 A2 3168 3061   10 A2   3051  
10 A2 1175 1135   -9 A2   1144  
11 A2 967 934   -3 A2   937  
12 A2 621 600   -16 A2   616  
13 B1 3181 3074   3 B1   3071  
14 B1 1104 1067   -5 B1   1072  
15 B1 910 879   -10 B1   889  
16 B1 762 737   -11 B1   748  
17 B1 287 277   -83 B1   360  
18 B2 3197 3090   4 B2   3086  
19 B2 3098 2994   -5 B2   2999  
20 B2 1461 1412   59 B2   1353  
21 B2 1148 1109   -65 B2   1174  
22 B2 1070 1034   -91 B2   1125  
23 B2 901 871   79 B2   792  
24 B2 355 343   53 B2   290  
The calculated vibrational frequencies were scaled by 0.9663

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.