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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3113 16 A1 3097  
2 A1 3052 37 A1 3015  
3 A1 3037 7 A1 3030  
4 A1 2984 -31 A1 3015  
5 A1 1685 63 A1 1622  
6 A1 1611 41 A1 1570  
7 A1 1386 -6 A1 1392  
8 A1 1275 -39 A1 1314  
9 A1 1206 24 A1 1182  
10 A1 1027 -56 A1 1083  
11 A1 823 -313 A1 1136  
12 A1 355 -38 A1 393  
13 A1 153 -14 A1 167  
14 A2 1023 45 A2 978  
15 A2 985 65 A2 920  
16 A2 937 54 A2 883  
17 A2 703 -6 A2 709  
18 A2 316 -15 A2 331  
19 A2 110 -154 A2 264  
20 B1 1014 24 B1 990  
21 B1 937 27 B1 910  
22 B1 805 -13 B1 818  
23 B1 565 -24 B1 589  
24 B1 71 -287 B1 358  
25 B2 3113 13 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3017 -33 B2 3050  
28 B2 2982 -68 B2 3050  
29 B2 1661 49 B2 1612  
30 B2 1421 -31 B2 1452  
31 B2 1331 -24 B2 1355  
32 B2 1242 -38 B2 1280  
33 B2 1121 -27 B2 1148  
34 B2 894 -56 B2 950  
35 B2 624 145 B2 479  
36 B2 323 80 B2 243  
The calculated vibrational frequencies were scaled by 0.8165

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.