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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3046 36 A1 3010  
2 A1 3019 17 A1 3002  
3 A1 1797 54 A1 1743  
4 A1 1402 -35 A1 1437  
5 A1 1359 -51 A1 1410  
6 A1 1051 15 A1 1036  
7 A1 976 -26 A1 1002  
8 A1 735 12 A1 723  
9 A2 3099 48 A2 3051  
10 A2 1107 -37 A2 1144  
11 A2 907 -30 A2 937  
12 A2 580 -36 A2 616  
13 B1 3111 40 B1 3071  
14 B1 1034 -38 B1 1072  
15 B1 860 -29 B1 889  
16 B1 717 -31 B1 748  
17 B1 276 -84 B1 360  
18 B2 3139 53 B2 3086  
19 B2 3019 20 B2 2999  
20 B2 1356 3 B2 1353  
21 B2 1097 -77 B2 1174  
22 B2 1004 -121 B2 1125  
23 B2 877 85 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9942

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.