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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/6-311G*

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 3150 3007   -3 A1   3010  
2 A1 3131 2988   -14 A1   3002  
3 A1 1869 1784   41 A1   1743  
4 A1 1499 1430   -7 A1   1437  
5 A1 1456 1389   -21 A1   1410  
6 A1 1093 1043   7 A1   1036  
7 A1 1040 993   -9 A1   1002  
8 A1 765 731   8 A1   723  
9 A2 3204 3057   6 A2   3051  
10 A2 1182 1128   -16 A2   1144  
11 A2 969 925   -12 A2   937  
12 A2 621 593   -23 A2   616  
13 B1 3217 3070   -1 B1   3071  
14 B1 1108 1058   -14 B1   1072  
15 B1 916 874   -15 B1   889  
16 B1 764 729   -19 B1   748  
17 B1 293 279   -81 B1   360  
18 B2 3234 3087   1 B2   3086  
19 B2 3129 2986   -13 B2   2999  
20 B2 1460 1394   41 B2   1353  
21 B2 1156 1104   -70 B2   1174  
22 B2 1074 1025   -100 B2   1125  
23 B2 917 875   83 B2   792  
24 B2 355 339   49 B2   290  
The calculated vibrational frequencies were scaled by 0.9544

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.