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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 3076 -21 A1 3097  
2 A1 3050 35 A1 3015  
3 A1 3029 -1 A1 3030  
4 A1 2997 -18 A1 3015  
5 A1 1695 73 A1 1622  
6 A1 1594 24 A1 1570  
7 A1 1388 -4 A1 1392  
8 A1 1300 -14 A1 1314  
9 A1 1236 54 A1 1182  
10 A1 1047 -36 A1 1083  
11 A1 848 -288 A1 1136  
12 A1 368 -25 A1 393  
13 A1 159 -8 A1 167  
14 A2 1033 55 A2 978  
15 A2 999 79 A2 920  
16 A2 942 59 A2 883  
17 A2 714 5 A2 709  
18 A2 332 1 A2 331  
19 A2 142 -122 A2 264  
20 B1 1024 34 B1 990  
21 B1 945 35 B1 910  
22 B1 850 32 B1 818  
23 B1 602 13 B1 589  
24 B1 97 -261 B1 358  
25 B2 3074 -26 B2 3100  
26 B2 3034 -46 B2 3080  
27 B2 3002 -48 B2 3050  
28 B2 2995 -55 B2 3050  
29 B2 1653 41 B2 1612  
30 B2 1438 -14 B2 1452  
31 B2 1336 -19 B2 1355  
32 B2 1260 -20 B2 1280  
33 B2 1162 14 B2 1148  
34 B2 912 -38 B2 950  
35 B2 639 160 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.898

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.