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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/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 3152 3017   7 A1   3010  
2 A1 3137 3002   0 A1   3002  
3 A1 1867 1787   44 A1   1743  
4 A1 1484 1420   -17 A1   1437  
5 A1 1441 1380   -30 A1   1410  
6 A1 1092 1045   9 A1   1036  
7 A1 1038 993   -9 A1   1002  
8 A1 770 737   14 A1   723  
9 A2 3210 3072   21 A2   3051  
10 A2 1170 1120   -24 A2   1144  
11 A2 957 916   -21 A2   937  
12 A2 614 588   -28 A2   616  
13 B1 3223 3084   13 B1   3071  
14 B1 1096 1049   -23 B1   1072  
15 B1 930 890   1 B1   889  
16 B1 750 718   -30 B1   748  
17 B1 299 286   -74 B1   360  
18 B2 3236 3097   11 B2   3086  
19 B2 3136 3001   2 B2   2999  
20 B2 1445 1383   30 B2   1353  
21 B2 1151 1101   -73 B2   1174  
22 B2 1076 1030   -95 B2   1125  
23 B2 918 879   87 B2   792  
24 B2 357 342   52 B2   290  
The calculated vibrational frequencies were scaled by 0.9571

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.