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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/Def2TZVPP

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 3175 3021   11 A1   3010  
2 A1 3170 3016   14 A1   3002  
3 A1 1838 1749   6 A1   1743  
4 A1 1499 1426   -11 A1   1437  
5 A1 1458 1387   -23 A1   1410  
6 A1 1071 1019   -17 A1   1036  
7 A1 1034 984   -18 A1   1002  
8 A1 751 714   -9 A1   723  
9 A2 3256 3098   47 A2   3051  
10 A2 1176 1119   -25 A2   1144  
11 A2 968 921   -16 A2   937  
12 A2 625 595   -21 A2   616  
13 B1 3268 3110   39 B1   3071  
14 B1 1105 1052   -20 B1   1072  
15 B1 919 874   -15 B1   889  
16 B1 761 724   -24 B1   748  
17 B1 280 266   -94 B1   360  
18 B2 3271 3112   26 B2   3086  
19 B2 3166 3013   14 B2   2999  
20 B2 1462 1391   38 B2   1353  
21 B2 1150 1094   -80 B2   1174  
22 B2 1074 1022   -103 B2   1125  
23 B2 920 875   83 B2   792  
24 B2 351 334   44 B2   290  
The calculated vibrational frequencies were scaled by 0.9515

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.