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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3026 16 A1 3010  
2 A1 3016 14 A1 3002  
3 A1 1752 9 A1 1743  
4 A1 1425 -12 A1 1437  
5 A1 1386 -24 A1 1410  
6 A1 1022 -14 A1 1036  
7 A1 985 -17 A1 1002  
8 A1 718 -5 A1 723  
9 A2 3099 48 A2 3051  
10 A2 1121 -23 A2 1144  
11 A2 920 -17 A2 937  
12 A2 592 -24 A2 616  
13 B1 3109 38 B1 3071  
14 B1 1050 -22 B1 1072  
15 B1 877 -12 B1 889  
16 B1 722 -26 B1 748  
17 B1 267 -93 B1 360  
18 B2 3116 30 B2 3086  
19 B2 3014 15 B2 2999  
20 B2 1390 37 B2 1353  
21 B2 1095 -79 B2 1174  
22 B2 1018 -107 B2 1125  
23 B2 876 84 B2 792  
24 B2 335 45 B2 290  
The calculated vibrational frequencies were scaled by 0.9525

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.