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

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

PBEPBE/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3131 34 A1 3097  
2 A1 3058 43 A1 3015  
3 A1 3048 18 A1 3030  
4 A1 3040 25 A1 3015  
5 A1 1611 -11 A1 1622  
6 A1 1555 -15 A1 1570  
7 A1 1376 -16 A1 1392  
8 A1 1287 -27 A1 1314  
9 A1 1234 52 A1 1182  
10 A1 1060 -23 A1 1083  
11 A1 870 -266 A1 1136  
12 A1 380 -13 A1 393  
13 A1 156 -11 A1 167  
14 A2 994 16 A2 978  
15 A2 935 15 A2 920  
16 A2 883 -0 A2 883  
17 A2 702 -7 A2 709  
18 A2 314 -17 A2 331  
19 A2 152 -112 A2 264  
20 B1 982 -8 B1 990  
21 B1 886 -24 B1 910  
22 B1 813 -5 B1 818  
23 B1 580 -9 B1 589  
24 B1 102 -256 B1 358  
25 B2 3131 31 B2 3100  
26 B2 3047 -33 B2 3080  
27 B2 3040 -10 B2 3050  
28 B2 3028 -22 B2 3050  
29 B2 1609 -3 B2 1612  
30 B2 1428 -24 B2 1452  
31 B2 1330 -25 B2 1355  
32 B2 1252 -28 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 933 -17 B2 950  
35 B2 664 185 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9918

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.