return to home page

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

Compare vibrational frequencies in CCCBDB for C5H8 (Bicyclo[2.1.0]pentane)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3122 50 A' 3072  
2 A' 3103 109 A' 2994  
3 A' 3031 49 A' 2982  
4 A' 3010 64 A' 2946  
5 A' 2952 78 A' 2874  
6 A' 1480 11 A' 1469  
7 A' 1463 18 A' 1445  
8 A' 1307 -23 A' 1330  
9 A' 1220 -78 A' 1298  
10 A' 1174 -39 A' 1213  
11 A' 1087 -103 A' 1190  
12 A' 1000 -105 A' 1105  
13 A' 934 -175 A' 1109  
14 A' 914 -53 A' 967  
15 A' 871 -43 A' 914  
16 A' 773 -109 A' 882  
17 A' 717 -57 A' 774  
18 A' 396 -21 A' 417  
19 A" 3087 31 A" 3056  
20 A" 3012   A"    
21 A" 2942 6 A" 2936  
22 A" 1460 22 A" 1438  
23 A" 1249 -24 A" 1273  
24 A" 1239 5 A" 1234  
25 A" 1188 17 A" 1171  
26 A" 1105 54 A" 1051  
27 A" 1087 60 A" 1027  
28 A" 1043 66 A" 977  
29 A" 948 127 A" 821  
30 A" 902 23 A" 879  
31 A" 746 -40 A" 786  
32 A" 668 -90 A" 758  
33 A" 228 -48 A" 276  
The calculated vibrational frequencies were scaled by 0.9653

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.