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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(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3061 -36 A1 3097  
2 A1 3025 10 A1 3015  
3 A1 3005 -25 A1 3030  
4 A1 2982 -33 A1 3015  
5 A1 1706 84 A1 1622  
6 A1 1612 42 A1 1570  
7 A1 1406 14 A1 1392  
8 A1 1317 3 A1 1314  
9 A1 1252 70 A1 1182  
10 A1 1063 -20 A1 1083  
11 A1 850 -286 A1 1136  
12 A1 379 -14 A1 393  
13 A1 163 -4 A1 167  
14 A2 1041 63 A2 978  
15 A2 1001 81 A2 920  
16 A2 964 81 A2 883  
17 A2 730 21 A2 709  
18 A2 336 5 A2 331  
19 A2 132 -132 A2 264  
20 B1 1026 36 B1 990  
21 B1 968 58 B1 910  
22 B1 845 27 B1 818  
23 B1 597 8 B1 589  
24 B1 90 -268 B1 358  
25 B2 3059 -41 B2 3100  
26 B2 3008 -72 B2 3080  
27 B2 2985 -65 B2 3050  
28 B2 2979 -71 B2 3050  
29 B2 1669 57 B2 1612  
30 B2 1451 -1 B2 1452  
31 B2 1356 1 B2 1355  
32 B2 1279 -1 B2 1280  
33 B2 1167 19 B2 1148  
34 B2 925 -25 B2 950  
35 B2 658 179 B2 479  
36 B2 339 96 B2 243  
The calculated vibrational frequencies were scaled by 0.9055

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.