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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/aug-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 3182 3028   18 A1   3010  
2 A1 3173 3019   17 A1   3002  
3 A1 1847 1757   14 A1   1743  
4 A1 1502 1429   -8 A1   1437  
5 A1 1461 1390   -20 A1   1410  
6 A1 1079 1026   -10 A1   1036  
7 A1 1015 965   -37 A1   1002  
8 A1 754 717   -6 A1   723  
9 A2 3241 3084   33 A2   3051  
10 A2 1173 1116   -28 A2   1144  
11 A2 959 913   -24 A2   937  
12 A2 620 590   -26 A2   616  
13 B1 3258 3100   29 B1   3071  
14 B1 1101 1048   -24 B1   1072  
15 B1 945 900   11 B1   889  
16 B1 753 716   -32 B1   748  
17 B1 290 276   -84 B1   360  
18 B2 3253 3095   9 B2   3086  
19 B2 3162 3009   10 B2   2999  
20 B2 1459 1388   35 B2   1353  
21 B2 1153 1097   -77 B2   1174  
22 B2 1050 999   -126 B2   1125  
23 B2 923 878   86 B2   792  
24 B2 349 332   42 B2   290  
The calculated vibrational frequencies were scaled by 0.9514

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.