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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/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 3155 3015   5 A1   3010  
2 A1 3148 3008   6 A1   3002  
3 A1 1855 1773   30 A1   1743  
4 A1 1510 1443   6 A1   1437  
5 A1 1466 1401   -9 A1   1410  
6 A1 1075 1027   -9 A1   1036  
7 A1 1060 1013   11 A1   1002  
8 A1 752 718   -5 A1   723  
9 A2 3224 3080   29 A2   3051  
10 A2 1188 1135   -9 A2   1144  
11 A2 968 925   -12 A2   937  
12 A2 630 602   -14 A2   616  
13 B1 3236 3092   21 B1   3071  
14 B1 1113 1064   -8 B1   1072  
15 B1 935 893   4 B1   889  
16 B1 764 730   -18 B1   748  
17 B1 293 280   -80 B1   360  
18 B2 3239 3095   9 B2   3086  
19 B2 3144 3004   5 B2   2999  
20 B2 1471 1406   53 B2   1353  
21 B2 1163 1111   -63 B2   1174  
22 B2 1094 1046   -79 B2   1125  
23 B2 920 879   87 B2   792  
24 B2 356 340   50 B2   290  
The calculated vibrational frequencies were scaled by 0.9555

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.