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

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

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3134 37 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3052 22 A1 3030  
4 A1 3042 27 A1 3015  
5 A1 1615 -7 A1 1622  
6 A1 1558 -12 A1 1570  
7 A1 1373 -19 A1 1392  
8 A1 1285 -29 A1 1314  
9 A1 1235 53 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 868 -268 A1 1136  
12 A1 380 -13 A1 393  
13 A1 156 -11 A1 167  
14 A2 990 12 A2 978  
15 A2 928 8 A2 920  
16 A2 872 -11 A2 883  
17 A2 701 -8 A2 709  
18 A2 314 -17 A2 331  
19 A2 154 -110 A2 264  
20 B1 980 -10 B1 990  
21 B1 875 -35 B1 910  
22 B1 810 -8 B1 818  
23 B1 579 -10 B1 589  
24 B1 102 -256 B1 358  
25 B2 3134 34 B2 3100  
26 B2 3049 -31 B2 3080  
27 B2 3042 -8 B2 3050  
28 B2 3032 -18 B2 3050  
29 B2 1613 1 B2 1612  
30 B2 1427 -25 B2 1452  
31 B2 1329 -26 B2 1355  
32 B2 1250 -30 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 932 -18 B2 950  
35 B2 666 187 B2 479  
36 B2 336 93 B2 243  
The calculated vibrational frequencies were scaled by 0.9909

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.