return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3037 27 A1 3010  
2 A1 3018 16 A1 3002  
3 A1 1757 14 A1 1743  
4 A1 1444 7 A1 1437  
5 A1 1408 -2 A1 1410  
6 A1 1019 -17 A1 1036  
7 A1 994 -8 A1 1002  
8 A1 705 -18 A1 723  
9 A2 3082 31 A2 3051  
10 A2 1130 -14 A2 1144  
11 A2 933 -4 A2 937  
12 A2 602 -14 A2 616  
13 B1 3095 24 B1 3071  
14 B1 1063 -9 B1 1072  
15 B1 882 -7 B1 889  
16 B1 731 -17 B1 748  
17 B1 276 -84 B1 360  
18 B2 3111 25 B2 3086  
19 B2 3019 20 B2 2999  
20 B2 1413 60 B2 1353  
21 B2 1107 -67 B2 1174  
22 B2 1033 -92 B2 1125  
23 B2 867 75 B2 792  
24 B2 349 59 B2 290  
The calculated vibrational frequencies were scaled by 0.997

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.