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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3129 32 A1 3097  
2 A1 3050 35 A1 3015  
3 A1 3035 5 A1 3030  
4 A1 3033 18 A1 3015  
5 A1 1633 11 A1 1622  
6 A1 1584 14 A1 1570  
7 A1 1406 14 A1 1392  
8 A1 1320 6 A1 1314  
9 A1 1261 79 A1 1182  
10 A1 1085 2 A1 1083  
11 A1 886 -250 A1 1136  
12 A1 398 5 A1 393  
13 A1 169 2 A1 167  
14 A2 993 15 A2 978  
15 A2 945 25 A2 920  
16 A2 891 8 A2 883  
17 A2 712 3 A2 709  
18 A2 315 -16 A2 331  
19 A2 163 -101 A2 264  
20 B1 986 -4 B1 990  
21 B1 899 -11 B1 910  
22 B1 811 -7 B1 818  
23 B1 581 -8 B1 589  
24 B1 106 -252 B1 358  
25 B2 3129 29 B2 3100  
26 B2 3037 -43 B2 3080  
27 B2 3032 -18 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1633 21 B2 1612  
30 B2 1448 -4 B2 1452  
31 B2 1359 4 B2 1355  
32 B2 1273 -7 B2 1280  
33 B2 1197 49 B2 1148  
34 B2 954 4 B2 950  
35 B2 689 210 B2 479  
36 B2 345 102 B2 243  
The calculated vibrational frequencies were scaled by 0.9836

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.