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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/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 3149 3024   14 A1   3010  
2 A1 3122 2998   -4 A1   3002  
3 A1 1852 1779   36 A1   1743  
4 A1 1513 1453   16 A1   1437  
5 A1 1472 1413   3 A1   1410  
6 A1 1077 1035   -1 A1   1036  
7 A1 1053 1011   9 A1   1002  
8 A1 750 720   -3 A1   723  
9 A2 3188 3061   10 A2   3051  
10 A2 1180 1133   -11 A2   1144  
11 A2 970 931   -6 A2   937  
12 A2 621 597   -19 A2   616  
13 B1 3201 3074   3 B1   3071  
14 B1 1108 1064   -8 B1   1072  
15 B1 915 878   -11 B1   889  
16 B1 762 732   -16 B1   748  
17 B1 293 282   -78 B1   360  
18 B2 3225 3097   11 B2   3086  
19 B2 3121 2997   -2 B2   2999  
20 B2 1478 1420   67 B2   1353  
21 B2 1155 1109   -65 B2   1174  
22 B2 1083 1040   -85 B2   1125  
23 B2 910 873   81 B2   792  
24 B2 353 339   49 B2   290  
The calculated vibrational frequencies were scaled by 0.9603

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.