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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3041 8 A1 3033  
2 A1 3017 52 A1 2965  
3 A1 2918 40 A1 2878  
4 A1 1679 10 A1 1669  
5 A1 1422 -26 A1 1448  
6 A1 1346 -51 A1 1397  
7 A1 1232 -29 A1 1261  
8 A1 968 -18 A1 986  
9 A1 840 -40 A1 880  
10 A1 237 -53 A1 290  
11 A2 2971 -17 A2 2988  
12 A2 1413 -51 A2 1464  
13 A2 1007 -30 A2 1037  
14 A2 959 79 A2 880  
15 A2 377 -19 A2 396  
16 A2 123        
17 B1 2971 6 B1 2965  
18 B1 1418 -30 B1 1448  
19 B1 1011 25 B1 986  
20 B1 664 -9 B1 673  
21 B1 112        
22 B2 3022 -11 B2 3033  
23 B2 3006 41 B2 2965  
24 B2 2916 16 B2 2900  
25 B2 1421 -27 B2 1448  
26 B2 1375 -45 B2 1420  
27 B2 1319 -78 B2 1397  
28 B2 1103 -32 B2 1135  
29 B2 947 -39 B2 986  
30 B2 537 -46 B2 583  
The calculated vibrational frequencies were scaled by 0.9566

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.