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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/aug-cc-pVDZ

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 3162 3029   19 A1   3010  
2 A1 3143 3011   9 A1   3002  
3 A1 1874 1795   52 A1   1743  
4 A1 1471 1409   -28 A1   1437  
5 A1 1427 1366   -44 A1   1410  
6 A1 1095 1048   12 A1   1036  
7 A1 1022 979   -23 A1   1002  
8 A1 768 735   12 A1   723  
9 A2 3224 3089   38 A2   3051  
10 A2 1156 1108   -36 A2   1144  
11 A2 942 902   -35 A2   937  
12 A2 603 577   -39 A2   616  
13 B1 3236 3100   29 B1   3071  
14 B1 1080 1034   -38 B1   1072  
15 B1 927 888   -1 B1   889  
16 B1 745 714   -34 B1   748  
17 B1 284 272   -88 B1   360  
18 B2 3256 3119   33 B2   3086  
19 B2 3141 3009   10 B2   2999  
20 B2 1429 1369   16 B2   1353  
21 B2 1144 1096   -78 B2   1174  
22 B2 1052 1008   -117 B2   1125  
23 B2 913 875   83 B2   792  
24 B2 351 336   46 B2   290  
The calculated vibrational frequencies were scaled by 0.9579

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.