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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/6-31G**

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 3154 3023   13 A1   3010  
2 A1 3130 2999   -3 A1   3002  
3 A1 1865 1787   44 A1   1743  
4 A1 1493 1431   -6 A1   1437  
5 A1 1450 1389   -21 A1   1410  
6 A1 1089 1043   7 A1   1036  
7 A1 1045 1002   -0 A1   1002  
8 A1 764 732   9 A1   723  
9 A2 3204 3071   20 A2   3051  
10 A2 1172 1123   -21 A2   1144  
11 A2 959 919   -18 A2   937  
12 A2 615 589   -27 A2   616  
13 B1 3217 3083   12 B1   3071  
14 B1 1098 1052   -20 B1   1072  
15 B1 911 873   -16 B1   889  
16 B1 758 726   -22 B1   748  
17 B1 294 282   -78 B1   360  
18 B2 3241 3106   20 B2   3086  
19 B2 3129 2999   -0 B2   2999  
20 B2 1455 1395   42 B2   1353  
21 B2 1149 1101   -73 B2   1174  
22 B2 1075 1030   -95 B2   1125  
23 B2 914 876   84 B2   792  
24 B2 354 340   50 B2   290  
The calculated vibrational frequencies were scaled by 0.9584

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.