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

Compare vibrational frequencies in CCCBDB for C5H6 (1,3-Cyclopentadiene)

MP2FC/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3110 19 A1 3091  
2 A1 3078 3 A1 3075  
3 A1 2905 19 A1 2886  
4 A1 1463 -37 A1 1500  
5 A1 1424 46 A1 1378  
6 A1 1350 -15 A1 1365  
7 A1 1100 -6 A1 1106  
8 A1 971 -23 A1 994  
9 A1 889 -26 A1 915  
10 A1 786 -16 A1 802  
11 A2 1067 -33 A2 1100  
12 A2 716 -225 A2 941  
13 A2 604 -96 A2 700  
14 A2 448 -68 A2 516  
15 B1 2962 62 B1 2900  
16 B1 927 2 B1 925  
17 B1 806 -85 B1 891  
18 B1 614 -50 B1 664  
19 B1 312 -38 B1 350  
20 B2 3097 -8 B2 3105  
21 B2 3070 27 B2 3043  
22 B2 1518 -62 B2 1580  
23 B2 1275 -17 B2 1292  
24 B2 1243 4 B2 1239  
25 B2 1092 2 B2 1090  
26 B2 950 -9 B2 959  
27 B2 790 -15 B2 805  
The calculated vibrational frequencies were scaled by 0.976

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.