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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 2 A1 3097  
2 A1 3063 48 A1 3015  
3 A1 3044 14 A1 3030  
4 A1 3010 -5 A1 3015  
5 A1 1687 65 A1 1622  
6 A1 1582 12 A1 1570  
7 A1 1409 17 A1 1392  
8 A1 1326 12 A1 1314  
9 A1 1270 88 A1 1182  
10 A1 1075 -8 A1 1083  
11 A1 858 -278 A1 1136  
12 A1 376 -17 A1 393  
13 A1 162 -5 A1 167  
14 A2 1051 73 A2 978  
15 A2 1032 112 A2 920  
16 A2 979 96 A2 883  
17 A2 728 19 A2 709  
18 A2 344 13 A2 331  
19 A2 143 -121 A2 264  
20 B1 1044 54 B1 990  
21 B1 987 77 B1 910  
22 B1 867 49 B1 818  
23 B1 613 24 B1 589  
24 B1 99 -259 B1 358  
25 B2 3097 -3 B2 3100  
26 B2 3046 -34 B2 3080  
27 B2 3012 -38 B2 3050  
28 B2 3007 -43 B2 3050  
29 B2 1642 30 B2 1612  
30 B2 1458 6 B2 1452  
31 B2 1362 7 B2 1355  
32 B2 1290 10 B2 1280  
33 B2 1186 38 B2 1148  
34 B2 935 -15 B2 950  
35 B2 658 179 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.9014

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.