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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/6-311G*

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 3169 3011   1 A1   3010  
2 A1 3158 3001   -1 A1   3002  
3 A1 1846 1754   11 A1   1743  
4 A1 1511 1436   -1 A1   1437  
5 A1 1465 1392   -18 A1   1410  
6 A1 1078 1024   -12 A1   1036  
7 A1 1055 1003   1 A1   1002  
8 A1 755 718   -5 A1   723  
9 A2 3244 3082   31 A2   3051  
10 A2 1191 1132   -12 A2   1144  
11 A2 975 927   -10 A2   937  
12 A2 629 597   -19 A2   616  
13 B1 3256 3094   23 B1   3071  
14 B1 1116 1060   -12 B1   1072  
15 B1 873 829   -60 B1   889  
16 B1 771 733   -15 B1   748  
17 B1 272 258   -102 B1   360  
18 B2 3265 3103   17 B2   3086  
19 B2 3155 2998   -1 B2   2999  
20 B2 1478 1405   52 B2   1353  
21 B2 1156 1098   -76 B2   1174  
22 B2 1079 1026   -99 B2   1125  
23 B2 922 876   84 B2   792  
24 B2 352 334   44 B2   290  
The calculated vibrational frequencies were scaled by 0.9503

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.