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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 17 A1 3010  
2 A1 3013 11 A1 3002  
3 A1 1816 73 A1 1743  
4 A1 1395 -42 A1 1437  
5 A1 1353 -57 A1 1410  
6 A1 1068 32 A1 1036  
7 A1 971 -31 A1 1002  
8 A1 752 29 A1 723  
9 A2 3086 35 A2 3051  
10 A2 1110 -34 A2 1144  
11 A2 909 -28 A2 937  
12 A2 586 -30 A2 616  
13 B1 3098 27 B1 3071  
14 B1 1039 -33 B1 1072  
15 B1 867 -22 B1 889  
16 B1 718 -30 B1 748  
17 B1 283 -77 B1 360  
18 B2 3112 26 B2 3086  
19 B2 3013 14 B2 2999  
20 B2 1354 1 B2 1353  
21 B2 1102 -72 B2 1174  
22 B2 1014 -111 B2 1125  
23 B2 882 90 B2 792  
24 B2 345 55 B2 290  
The calculated vibrational frequencies were scaled by 0.9899

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.