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Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B97D3/TZVP

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 3071 3027   17 A1   3010  
2 A1 3051 3007   5 A1   3002  
3 A1 1792 1766   23 A1   1743  
4 A1 1455 1434   -3 A1   1437  
5 A1 1419 1399   -11 A1   1410  
6 A1 1043 1028   -8 A1   1036  
7 A1 1005 991   -11 A1   1002  
8 A1 737 726   3 A1   723  
9 A2 3122 3077   26 A2   3051  
10 A2 1144 1128   -16 A2   1144  
11 A2 939 925   -12 A2   937  
12 A2 602 593   -23 A2   616  
13 B1 3135 3090   19 B1   3071  
14 B1 1073 1058   -14 B1   1072  
15 B1 881 868   -21 B1   889  
16 B1 744 734   -14 B1   748  
17 B1 272 268   -92 B1   360  
18 B2 3151 3106   20 B2   3086  
19 B2 3052 3008   9 B2   2999  
20 B2 1423 1402   49 B2   1353  
21 B2 1121 1105   -69 B2   1174  
22 B2 1041 1026   -99 B2   1125  
23 B2 891 878   86 B2   792  
24 B2 347 342   52 B2   290  
The calculated vibrational frequencies were scaled by 0.9856

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.