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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/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 3059 3032   22 A1   3010  
2 A1 3038 3011   9 A1   3002  
3 A1 1794 1778   35 A1   1743  
4 A1 1429 1416   -21 A1   1437  
5 A1 1391 1378   -32 A1   1410  
6 A1 1050 1041   5 A1   1036  
7 A1 989 980   -22 A1   1002  
8 A1 736 730   7 A1   723  
9 A2 3109 3081   30 A2   3051  
10 A2 1126 1116   -28 A2   1144  
11 A2 924 916   -21 A2   937  
12 A2 593 588   -28 A2   616  
13 B1 3122 3094   23 B1   3071  
14 B1 1055 1045   -27 B1   1072  
15 B1 868 860   -29 B1   889  
16 B1 730 723   -25 B1   748  
17 B1 274 271   -89 B1   360  
18 B2 3141 3113   27 B2   3086  
19 B2 3038 3010   11 B2   2999  
20 B2 1394 1382   29 B2   1353  
21 B2 1104 1094   -80 B2   1174  
22 B2 1021 1012   -113 B2   1125  
23 B2 881 873   81 B2   792  
24 B2 345 342   52 B2   290  
The calculated vibrational frequencies were scaled by 0.9909

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.