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

Compare vibrational frequencies in CCCBDB for C6H8 (1,3,5-Hexatriene, (Z)-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3097 A1 3097  
2   -3015 A1 3015  
3   -3030 A1 3030  
4   -3015 A1 3015  
5   -1622 A1 1622  
6   -1570 A1 1570  
7   -1392 A1 1392  
8   -1314 A1 1314  
9   -1182 A1 1182  
10   -1083 A1 1083  
11   -1136 A1 1136  
12   -393 A1 393  
13   -167 A1 167  
14   -978 A2 978  
15   -920 A2 920  
16   -883 A2 883  
17   -709 A2 709  
18   -331 A2 331  
19   -264 A2 264  
20   -990 B1 990  
21   -910 B1 910  
22   -818 B1 818  
23   -589 B1 589  
24   -358 B1 358  
25   -3100 B2 3100  
26   -3080 B2 3080  
27   -3050 B2 3050  
28   -3050 B2 3050  
29   -1612 B2 1612  
30   -1452 B2 1452  
31   -1355 B2 1355  
32   -1280 B2 1280  
33   -1148 B2 1148  
34   -950 B2 950  
35   -479 B2 479  
36   -243 B2 243  
The calculated vibrational frequencies were scaled by 0.974

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.