return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3028 18 A1 3010  
2 A1 3007 5 A1 3002  
3 A1 1788 45 A1 1743  
4 A1 1414 -23 A1 1437  
5 A1 1372 -38 A1 1410  
6 A1 1042 6 A1 1036  
7 A1 982 -20 A1 1002  
8 A1 729 6 A1 723  
9 A2 3085 34 A2 3051  
10 A2 1111 -33 A2 1144  
11 A2 907 -30 A2 937  
12 A2 582 -34 A2 616  
13 B1 3096 25 B1 3071  
14 B1 1039 -33 B1 1072  
15 B1 889 -0 B1 889  
16 B1 718 -30 B1 748  
17 B1 272 -88 B1 360  
18 B2 3118 32 B2 3086  
19 B2 3005 6 B2 2999  
20 B2 1375 22 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 1011 -114 B2 1125  
23 B2 874 82 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9583

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.