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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3185 88 A1 3097  
2 A1 3097 82 A1 3015  
3 A1 3089 59 A1 3030  
4 A1 3043 28 A1 3015  
5 A1 1589 -33 A1 1622  
6 A1 1549 -21 A1 1570  
7 A1 1377 -15 A1 1392  
8 A1 1267 -47 A1 1314  
9 A1 1206 24 A1 1182  
10 A1 1034 -49 A1 1083  
11 A1 843 -293 A1 1136  
12 A1 359 -34 A1 393  
13 A1 149 -18 A1 167  
14 A2 987 9 A2 978  
15 A2 915 -5 A2 920  
16 A2 845 -38 A2 883  
17 A2 678 -31 A2 709  
18 A2 297 -34 A2 331  
19 A2 152 -112 A2 264  
20 B1 978 -12 B1 990  
21 B1 845 -65 B1 910  
22 B1 778 -40 B1 818  
23 B1 559 -30 B1 589  
24 B1 93 -265 B1 358  
25 B2 3185 85 B2 3100  
26 B2 3092 12 B2 3080  
27 B2 3073 23 B2 3050  
28 B2 3042 -8 B2 3050  
29 B2 1602 -10 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1323 -32 B2 1355  
32 B2 1236 -44 B2 1280  
33 B2 1141 -7 B2 1148  
34 B2 910 -40 B2 950  
35 B2 634 155 B2 479  
36 B2 321 78 B2 243  
The calculated vibrational frequencies were scaled by 0.9136

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.