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

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

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3111 14 A1 3097  
2 A1 3048 33 A1 3015  
3 A1 3036 6 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1638 16 A1 1622  
6 A1 1575 5 A1 1570  
7 A1 1394 2 A1 1392  
8 A1 1302 -12 A1 1314  
9 A1 1247 65 A1 1182  
10 A1 1065 -18 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 378 -15 A1 393  
13 A1 160 -7 A1 167  
14 A2 1003 25 A2 978  
15 A2 941 21 A2 920  
16 A2 885 2 A2 883  
17 A2 703 -6 A2 709  
18 A2 320 -11 A2 331  
19 A2 155 -109 A2 264  
20 B1 989 -1 B1 990  
21 B1 887 -23 B1 910  
22 B1 816 -2 B1 818  
23 B1 583 -6 B1 589  
24 B1 103 -255 B1 358  
25 B2 3111 11 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3015 -35 B2 3050  
29 B2 1631 19 B2 1612  
30 B2 1446 -6 B2 1452  
31 B2 1347 -8 B2 1355  
32 B2 1265 -15 B2 1280  
33 B2 1175 27 B2 1148  
34 B2 932 -18 B2 950  
35 B2 660 181 B2 479  
36 B2 337 94 B2 243  
The calculated vibrational frequencies were scaled by 0.958

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.