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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3158 61 A1 3097  
2 A1 3081 66 A1 3015  
3 A1 3071 41 A1 3030  
4 A1 3057 42 A1 3015  
5 A1 1619 -3 A1 1622  
6 A1 1559 -11 A1 1570  
7 A1 1368 -24 A1 1392  
8 A1 1280 -34 A1 1314  
9 A1 1232 50 A1 1182  
10 A1 1057 -26 A1 1083  
11 A1 871 -265 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 1002 24 A2 978  
15 A2 954 34 A2 920  
16 A2 892 9 A2 883  
17 A2 705 -4 A2 709  
18 A2 321 -10 A2 331  
19 A2 179 -85 A2 264  
20 B1 980 -10 B1 990  
21 B1 894 -16 B1 910  
22 B1 817 -1 B1 818  
23 B1 581 -8 B1 589  
24 B1 107 -251 B1 358  
25 B2 3158 58 B2 3100  
26 B2 3071 -9 B2 3080  
27 B2 3058 8 B2 3050  
28 B2 3053 3 B2 3050  
29 B2 1615 3 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1322 -33 B2 1355  
32 B2 1249 -31 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 931 -19 B2 950  
35 B2 664 185 B2 479  
36 B2 338 95 B2 243  
The calculated vibrational frequencies were scaled by 0.9939

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.