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

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

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 -68 A1 3097  
2 A1 2962 -53 A1 3015  
3 A1 2949 -81 A1 3030  
4 A1 2941 -74 A1 3015  
5 A1 1550 -72 A1 1622  
6 A1 1508 -62 A1 1570  
7 A1 1371 -21 A1 1392  
8 A1 1284 -30 A1 1314  
9 A1 1228 46 A1 1182  
10 A1 1050 -33 A1 1083  
11 A1 842 -294 A1 1136  
12 A1 379 -14 A1 393  
13 A1 158 -9 A1 167  
14 A2 962 -16 A2 978  
15 A2 906 -14 A2 920  
16 A2 857 -26 A2 883  
17 A2 682 -27 A2 709  
18 A2 303 -28 A2 331  
19 A2 149 -115 A2 264  
20 B1 954 -36 B1 990  
21 B1 862 -48 B1 910  
22 B1 782 -36 B1 818  
23 B1 559 -30 B1 589  
24 B1 99 -259 B1 358  
25 B2 3028 -72 B2 3100  
26 B2 2949 -131 B2 3080  
27 B2 2941 -109 B2 3050  
28 B2 2929 -121 B2 3050  
29 B2 1554 -58 B2 1612  
30 B2 1414 -38 B2 1452  
31 B2 1326 -29 B2 1355  
32 B2 1246 -34 B2 1280  
33 B2 1149 1 B2 1148  
34 B2 920 -30 B2 950  
35 B2 660 181 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9535

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.