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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3166 69 A1 3097  
2 A1 3086 71 A1 3015  
3 A1 3077 47 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1606 -16 A1 1622  
6 A1 1561 -9 A1 1570  
7 A1 1381 -11 A1 1392  
8 A1 1270 -44 A1 1314  
9 A1 1205 23 A1 1182  
10 A1 1032 -51 A1 1083  
11 A1 834 -302 A1 1136  
12 A1 358 -35 A1 393  
13 A1 150 -17 A1 167  
14 A2 995 17 A2 978  
15 A2 933 13 A2 920  
16 A2 871 -12 A2 883  
17 A2 683 -26 A2 709  
18 A2 302 -29 A2 331  
19 A2 140 -124 A2 264  
20 B1 986 -4 B1 990  
21 B1 871 -39 B1 910  
22 B1 783 -35 B1 818  
23 B1 560 -29 B1 589  
24 B1 88 -270 B1 358  
25 B2 3166 66 B2 3100  
26 B2 3080 0 B2 3080  
27 B2 3060 10 B2 3050  
28 B2 3028 -22 B2 3050  
29 B2 1612 0 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1327 -28 B2 1355  
32 B2 1240 -40 B2 1280  
33 B2 1132 -16 B2 1148  
34 B2 905 -45 B2 950  
35 B2 630 151 B2 479  
36 B2 322 79 B2 243  
The calculated vibrational frequencies were scaled by 0.8924

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.