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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3139 42 A1 3097  
2 A1 3069 54 A1 3015  
3 A1 3057 27 A1 3030  
4 A1 3034 19 A1 3015  
5 A1 1627 5 A1 1622  
6 A1 1557 -13 A1 1570  
7 A1 1397 5 A1 1392  
8 A1 1303 -11 A1 1314  
9 A1 1253 71 A1 1182  
10 A1 1070 -13 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 381 -12 A1 393  
13 A1 160 -7 A1 167  
14 A2 1012 34 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 154 -110 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 106 -252 B1 358  
25 B2 3138 38 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3035 -15 B2 3050  
28 B2 3029 -21 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 0.9612

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.