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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/6-31G*

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 3019   9 A1   3010  
2 A1 3156 2996   -6 A1   3002  
3 A1 1889 1794   51 A1   1743  
4 A1 1512 1436   -1 A1   1437  
5 A1 1468 1393   -17 A1   1410  
6 A1 1108 1052   16 A1   1036  
7 A1 1055 1001   -1 A1   1002  
8 A1 779 739   16 A1   723  
9 A2 3229 3065   14 A2   3051  
10 A2 1184 1124   -20 A2   1144  
11 A2 967 918   -19 A2   937  
12 A2 618 586   -30 A2   616  
13 B1 3241 3077   6 B1   3071  
14 B1 1108 1052   -20 B1   1072  
15 B1 921 875   -14 B1   889  
16 B1 763 724   -24 B1   748  
17 B1 296 281   -79 B1   360  
18 B2 3264 3098   12 B2   3086  
19 B2 3155 2995   -4 B2   2999  
20 B2 1473 1398   45 B2   1353  
21 B2 1163 1104   -70 B2   1174  
22 B2 1084 1029   -96 B2   1125  
23 B2 926 879   87 B2   792  
24 B2 353 335   45 B2   290  
The calculated vibrational frequencies were scaled by 0.9493

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.