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

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

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3063 -34 A1 3097  
2 A1 3029 14 A1 3015  
3 A1 3012 -18 A1 3030  
4 A1 2983 -32 A1 3015  
5 A1 1704 82 A1 1622  
6 A1 1606 36 A1 1570  
7 A1 1407 15 A1 1392  
8 A1 1320 6 A1 1314  
9 A1 1256 74 A1 1182  
10 A1 1070 -13 A1 1083  
11 A1 855 -281 A1 1136  
12 A1 381 -12 A1 393  
13 A1 163 -4 A1 167  
14 A2 1038 60 A2 978  
15 A2 999 79 A2 920  
16 A2 961 78 A2 883  
17 A2 726 17 A2 709  
18 A2 336 5 A2 331  
19 A2 129 -135 A2 264  
20 B1 1024 34 B1 990  
21 B1 965 55 B1 910  
22 B1 839 21 B1 818  
23 B1 595 6 B1 589  
24 B1 90 -268 B1 358  
25 B2 3061 -39 B2 3100  
26 B2 3012 -68 B2 3080  
27 B2 2991 -59 B2 3050  
28 B2 2981 -69 B2 3050  
29 B2 1665 53 B2 1612  
30 B2 1455 3 B2 1452  
31 B2 1359 4 B2 1355  
32 B2 1283 3 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 930 -20 B2 950  
35 B2 661 182 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9085

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.