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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3084 -13 A1 3097  
2 A1 3038 23 A1 3015  
3 A1 3019 -11 A1 3030  
4 A1 3002 -13 A1 3015  
5 A1 1712 90 A1 1622  
6 A1 1614 44 A1 1570  
7 A1 1436 44 A1 1392  
8 A1 1349 35 A1 1314  
9 A1 1292 110 A1 1182  
10 A1 1098 15 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 390 -3 A1 393  
13 A1 166 -1 A1 167  
14 A2 1062 84 A2 978  
15 A2 1039 119 A2 920  
16 A2 993 110 A2 883  
17 A2 736 27 A2 709  
18 A2 342 11 A2 331  
19 A2 127 -137 A2 264  
20 B1 1048 58 B1 990  
21 B1 1003 93 B1 910  
22 B1 856 38 B1 818  
23 B1 604 15 B1 589  
24 B1 90 -268 B1 358  
25 B2 3083 -17 B2 3100  
26 B2 3020 -60 B2 3080  
27 B2 3002 -48 B2 3050  
28 B2 2993 -57 B2 3050  
29 B2 1673 61 B2 1612  
30 B2 1482 30 B2 1452  
31 B2 1391 36 B2 1355  
32 B2 1313 33 B2 1280  
33 B2 1199 51 B2 1148  
34 B2 952 2 B2 950  
35 B2 682 203 B2 479  
36 B2 351 108 B2 243  
The calculated vibrational frequencies were scaled by 0.9029

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.