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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

DREIDING

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 2949 2760   -250 A1   3010  
2 A1 2944 2756   -246 A1   3002  
3 A1 2107 1972   229 A1   1743  
4 A1 1858 1739   302 A1   1437  
5 A1 1680 1573   163 A1   1410  
6 A1 1175 1100   64 A1   1036  
7 A1 835 781   -221 A1   1002  
8 A1 442 414   -309 A1   723  
9 A2 3054 2858   -193 A2   3051  
10 A2 1340 1254   110 A2   1144  
11 A2 866 810   -127 A2   937  
12 A2 718 672   56 A2   616  
13 B1 3047 2852   -219 B1   3071  
14 B1 1552 1452   380 B1   1072  
15 B1 1291 1208   319 B1   889  
16 B1 856 802   54 B1   748  
17 B1 660 618   258 B1   360  
18 B2 3046 2851   -235 B2   3086  
19 B2 2929 2741   -258 B2   2999  
20 B2 1727 1617   264 B2   1353  
21 B2 1307 1224   50 B2   1174  
22 B2 1013 948   -177 B2   1125  
23 B2 449 421   -371 B2   792  
24 B2 184 172   -118 B2   290  
The calculated vibrational frequencies were scaled by 0.936

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.