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

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

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3119 22 A1 3097  
2 A1 3053 38 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3031 16 A1 3015  
5 A1 1640 18 A1 1622  
6 A1 1576 6 A1 1570  
7 A1 1389 -3 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1243 61 A1 1182  
10 A1 1063 -20 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 378 -15 A1 393  
13 A1 157 -10 A1 167  
14 A2 1003 25 A2 978  
15 A2 944 24 A2 920  
16 A2 890 7 A2 883  
17 A2 705 -4 A2 709  
18 A2 320 -11 A2 331  
19 A2 151 -113 A2 264  
20 B1 991 1 B1 990  
21 B1 893 -17 B1 910  
22 B1 817 -1 B1 818  
23 B1 584 -5 B1 589  
24 B1 102 -256 B1 358  
25 B2 3119 19 B2 3100  
26 B2 3041 -39 B2 3080  
27 B2 3032 -18 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1632 20 B2 1612  
30 B2 1441 -11 B2 1452  
31 B2 1343 -12 B2 1355  
32 B2 1260 -20 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 932 -18 B2 950  
35 B2 662 183 B2 479  
36 B2 337 94 B2 243  
The calculated vibrational frequencies were scaled by 0.9608

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.