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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 3147 50 A1 3097  
2 A1 3079 64 A1 3015  
3 A1 3065 35 A1 3030  
4 A1 3057 42 A1 3015  
5 A1 1611 -11 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1424 32 A1 1392  
8 A1 1334 20 A1 1314  
9 A1 1276 94 A1 1182  
10 A1 1092 9 A1 1083  
11 A1 875 -261 A1 1136  
12 A1 394 1 A1 393  
13 A1 164 -3 A1 167  
14 A2 1000 22 A2 978  
15 A2 942 22 A2 920  
16 A2 891 8 A2 883  
17 A2 708 -1 A2 709  
18 A2 315 -16 A2 331  
19 A2 155 -109 A2 264  
20 B1 991 1 B1 990  
21 B1 896 -14 B1 910  
22 B1 813 -5 B1 818  
23 B1 581 -8 B1 589  
24 B1 102 -256 B1 358  
25 B2 3147 47 B2 3100  
26 B2 3064 -16 B2 3080  
27 B2 3057 7 B2 3050  
28 B2 3044 -6 B2 3050  
29 B2 1615 3 B2 1612  
30 B2 1469 17 B2 1452  
31 B2 1378 23 B2 1355  
32 B2 1295 15 B2 1280  
33 B2 1194 46 B2 1148  
34 B2 956 6 B2 950  
35 B2 686 207 B2 479  
36 B2 348 105 B2 243  
The calculated vibrational frequencies were scaled by 0.9909

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.