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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 -9 A1 3097  
2 A1 3045 30 A1 3015  
3 A1 3031 1 A1 3030  
4 A1 2990 -25 A1 3015  
5 A1 1686 64 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1418 26 A1 1392  
8 A1 1331 17 A1 1314  
9 A1 1277 95 A1 1182  
10 A1 1084 1 A1 1083  
11 A1 860 -276 A1 1136  
12 A1 381 -12 A1 393  
13 A1 161 -6 A1 167  
14 A2 1041 63 A2 978  
15 A2 1015 95 A2 920  
16 A2 982 99 A2 883  
17 A2 726 17 A2 709  
18 A2 345 14 A2 331  
19 A2 136 -128 A2 264  
20 B1 1031 41 B1 990  
21 B1 992 82 B1 910  
22 B1 845 27 B1 818  
23 B1 599 10 B1 589  
24 B1 94 -264 B1 358  
25 B2 3087 -13 B2 3100  
26 B2 3027 -53 B2 3080  
27 B2 3005 -45 B2 3050  
28 B2 2989 -61 B2 3050  
29 B2 1642 30 B2 1612  
30 B2 1468 16 B2 1452  
31 B2 1371 16 B2 1355  
32 B2 1296 16 B2 1280  
33 B2 1187 39 B2 1148  
34 B2 942 -8 B2 950  
35 B2 668 189 B2 479  
36 B2 344 101 B2 243  
The calculated vibrational frequencies were scaled by 0.9125

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.