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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/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 3161 3029   19 A1   3010  
2 A1 3135 3004   2 A1   3002  
3 A1 1881 1802   59 A1   1743  
4 A1 1468 1406   -31 A1   1437  
5 A1 1422 1363   -47 A1   1410  
6 A1 1096 1050   14 A1   1036  
7 A1 1033 990   -12 A1   1002  
8 A1 768 736   13 A1   723  
9 A2 3218 3084   33 A2   3051  
10 A2 1161 1112   -32 A2   1144  
11 A2 947 908   -29 A2   937  
12 A2 608 582   -34 A2   616  
13 B1 3231 3096   25 B1   3071  
14 B1 1085 1039   -33 B1   1072  
15 B1 916 878   -11 B1   889  
16 B1 750 719   -29 B1   748  
17 B1 297 284   -76 B1   360  
18 B2 3258 3122   36 B2   3086  
19 B2 3133 3003   4 B2   2999  
20 B2 1420 1360   7 B2   1353  
21 B2 1148 1100   -74 B2   1174  
22 B2 1063 1018   -107 B2   1125  
23 B2 916 878   86 B2   792  
24 B2 354 339   49 B2   290  
The calculated vibrational frequencies were scaled by 0.9583

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.