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

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

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3130 33 A1 3097  
2 A1 3043 28 A1 3015  
3 A1 3037 7 A1 3030  
4 A1 3033 18 A1 3015  
5 A1 1654 32 A1 1622  
6 A1 1589 19 A1 1570  
7 A1 1366 -26 A1 1392  
8 A1 1278 -36 A1 1314  
9 A1 1227 45 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 879 -257 A1 1136  
12 A1 379 -14 A1 393  
13 A1 161 -6 A1 167  
14 A2 984 6 A2 978  
15 A2 922 2 A2 920  
16 A2 860 -23 A2 883  
17 A2 703 -6 A2 709  
18 A2 313 -18 A2 331  
19 A2 166 -98 A2 264  
20 B1 973 -17 B1 990  
21 B1 865 -45 B1 910  
22 B1 809 -9 B1 818  
23 B1 581 -8 B1 589  
24 B1 109 -249 B1 358  
25 B2 3130 30 B2 3100  
26 B2 3038 -42 B2 3080  
27 B2 3030 -20 B2 3050  
28 B2 3019 -31 B2 3050  
29 B2 1647 35 B2 1612  
30 B2 1426 -26 B2 1452  
31 B2 1322 -33 B2 1355  
32 B2 1232 -48 B2 1280  
33 B2 1175 27 B2 1148  
34 B2 930 -20 B2 950  
35 B2 660 181 B2 479  
36 B2 328 85 B2 243  
The calculated vibrational frequencies were scaled by 0.9813

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.