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

Compare vibrational frequencies in CCCBDB for CH3CHCHCH3 (2-Butene, (Z)-)

B1B95/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 6 A1 3033  
2 A1 3017 52 A1 2965  
3 A1 2917 39 A1 2878  
4 A1 1688 19 A1 1669  
5 A1 1419 -29 A1 1448  
6 A1 1340 -57 A1 1397  
7 A1 1230 -31 A1 1261  
8 A1 965 -21 A1 986  
9 A1 841 -39 A1 880  
10 A1 240 -50 A1 290  
11 A2 2970 -18 A2 2988  
12 A2 1409 -55 A2 1464  
13 A2 1007 -30 A2 1037  
14 A2 969 89 A2 880  
15 A2 381 -15 A2 396  
16 A2 134        
17 B1 2970 5 B1 2965  
18 B1 1414 -34 B1 1448  
19 B1 1013 27 B1 986  
20 B1 668 -5 B1 673  
21 B1 126        
22 B2 3021 -12 B2 3033  
23 B2 3005 40 B2 2965  
24 B2 2915 15 B2 2900  
25 B2 1417 -31 B2 1448  
26 B2 1372 -48 B2 1420  
27 B2 1314 -83 B2 1397  
28 B2 1102 -33 B2 1135  
29 B2 948 -38 B2 986  
30 B2 536 -47 B2 583  
The calculated vibrational frequencies were scaled by 0.9577

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.