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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/cc-pVTZ

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 3057 3036   26 A1   3010  
2 A1 3039 3018   16 A1   3002  
3 A1 1789 1777   34 A1   1743  
4 A1 1431 1421   -16 A1   1437  
5 A1 1392 1383   -27 A1   1410  
6 A1 1049 1042   6 A1   1036  
7 A1 991 984   -18 A1   1002  
8 A1 737 732   9 A1   723  
9 A2 3108 3086   35 A2   3051  
10 A2 1128 1120   -24 A2   1144  
11 A2 926 919   -18 A2   937  
12 A2 594 590   -26 A2   616  
13 B1 3120 3099   28 B1   3071  
14 B1 1056 1049   -23 B1   1072  
15 B1 877 871   -18 B1   889  
16 B1 727 722   -26 B1   748  
17 B1 279 277   -83 B1   360  
18 B2 3136 3115   29 B2   3086  
19 B2 3039 3018   19 B2   2999  
20 B2 1395 1386   33 B2   1353  
21 B2 1107 1099   -75 B2   1174  
22 B2 1027 1020   -105 B2   1125  
23 B2 883 877   85 B2   792  
24 B2 346 344   54 B2   290  
The calculated vibrational frequencies were scaled by 0.9931

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.