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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/6-31G**

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 3078 3036   26 A1   3010  
2 A1 3053 3012   10 A1   3002  
3 A1 1807 1783   40 A1   1743  
4 A1 1447 1427   -10 A1   1437  
5 A1 1407 1387   -23 A1   1410  
6 A1 1060 1045   9 A1   1036  
7 A1 1003 989   -13 A1   1002  
8 A1 743 733   10 A1   723  
9 A2 3126 3083   32 A2   3051  
10 A2 1134 1119   -25 A2   1144  
11 A2 930 917   -20 A2   937  
12 A2 594 586   -30 A2   616  
13 B1 3138 3095   24 B1   3071  
14 B1 1061 1047   -25 B1   1072  
15 B1 866 855   -34 B1   889  
16 B1 732 722   -26 B1   748  
17 B1 278 274   -86 B1   360  
18 B2 3163 3119   33 B2   3086  
19 B2 3054 3012   13 B2   2999  
20 B2 1411 1392   39 B2   1353  
21 B2 1112 1097   -77 B2   1174  
22 B2 1029 1015   -110 B2   1125  
23 B2 887 875   83 B2   792  
24 B2 342 337   47 B2   290  
The calculated vibrational frequencies were scaled by 0.9863

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.