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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 3131 34 A1 3097  
2 A1 3042 27 A1 3015  
3 A1 3033 3 A1 3030  
4 A1 3030 15 A1 3015  
5 A1 1651 29 A1 1622  
6 A1 1586 16 A1 1570  
7 A1 1355 -37 A1 1392  
8 A1 1267 -47 A1 1314  
9 A1 1217 35 A1 1182  
10 A1 1052 -31 A1 1083  
11 A1 875 -261 A1 1136  
12 A1 379 -14 A1 393  
13 A1 160 -7 A1 167  
14 A2 982 4 A2 978  
15 A2 922 2 A2 920  
16 A2 861 -22 A2 883  
17 A2 703 -6 A2 709  
18 A2 313 -18 A2 331  
19 A2 166 -98 A2 264  
20 B1 972 -18 B1 990  
21 B1 866 -44 B1 910  
22 B1 808 -10 B1 818  
23 B1 580 -9 B1 589  
24 B1 109 -249 B1 358  
25 B2 3131 31 B2 3100  
26 B2 3035 -45 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1644 32 B2 1612  
30 B2 1416 -36 B2 1452  
31 B2 1311 -44 B2 1355  
32 B2 1221 -59 B2 1280  
33 B2 1167 19 B2 1148  
34 B2 925 -25 B2 950  
35 B2 659 180 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.