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

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

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3140 43 A1 3097  
2 A1 3070 55 A1 3015  
3 A1 3058 28 A1 3030  
4 A1 3035 20 A1 3015  
5 A1 1627 5 A1 1622  
6 A1 1556 -14 A1 1570  
7 A1 1396 4 A1 1392  
8 A1 1302 -12 A1 1314  
9 A1 1253 71 A1 1182  
10 A1 1069 -14 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 381 -12 A1 393  
13 A1 160 -7 A1 167  
14 A2 1013 35 A2 978  
15 A2 974 54 A2 920  
16 A2 937 54 A2 883  
17 A2 709 -0 A2 709  
18 A2 328 -3 A2 331  
19 A2 155 -109 A2 264  
20 B1 999 9 B1 990  
21 B1 948 38 B1 910  
22 B1 835 17 B1 818  
23 B1 589 -0 B1 589  
24 B1 107 -251 B1 358  
25 B2 3139 39 B2 3100  
26 B2 3054 -26 B2 3080  
27 B2 3035 -15 B2 3050  
28 B2 3030 -20 B2 3050  
29 B2 1613 1 B2 1612  
30 B2 1443 -9 B2 1452  
31 B2 1346 -9 B2 1355  
32 B2 1265 -15 B2 1280  
33 B2 1178 30 B2 1148  
34 B2 938 -12 B2 950  
35 B2 666 187 B2 479  
36 B2 339 96 B2 243  
The calculated vibrational frequencies were scaled by 0.9613

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.