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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B2PLYP=FULLultrafine/6-31G*

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 3180 3017   7 A1   3010  
2 A1 3158 2996   -6 A1   3002  
3 A1 1861 1765   22 A1   1743  
4 A1 1531 1453   16 A1   1437  
5 A1 1488 1411   1 A1   1410  
6 A1 1088 1032   -4 A1   1036  
7 A1 1070 1015   13 A1   1002  
8 A1 758 719   -4 A1   723  
9 A2 3231 3065   14 A2   3051  
10 A2 1197 1136   -8 A2   1144  
11 A2 982 932   -5 A2   937  
12 A2 631 599   -17 A2   616  
13 B1 3243 3076   5 B1   3071  
14 B1 1124 1066   -6 B1   1072  
15 B1 918 871   -18 B1   889  
16 B1 774 734   -14 B1   748  
17 B1 291 276   -84 B1   360  
18 B2 3261 3094   8 B2   3086  
19 B2 3157 2995   -4 B2   2999  
20 B2 1497 1421   68 B2   1353  
21 B2 1168 1108   -66 B2   1174  
22 B2 1099 1042   -83 B2   1125  
23 B2 923 876   84 B2   792  
24 B2 356 338   48 B2   290  
The calculated vibrational frequencies were scaled by 0.9487

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.