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

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

BLYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3141 44 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3057 27 A1 3030  
4 A1 3052 37 A1 3015  
5 A1 1617 -5 A1 1622  
6 A1 1563 -7 A1 1570  
7 A1 1396 4 A1 1392  
8 A1 1302 -12 A1 1314  
9 A1 1252 70 A1 1182  
10 A1 1070 -13 A1 1083  
11 A1 869 -267 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 1003 25 A2 978  
15 A2 934 14 A2 920  
16 A2 872 -11 A2 883  
17 A2 703 -6 A2 709  
18 A2 320 -11 A2 331  
19 A2 159 -105 A2 264  
20 B1 990 0 B1 990  
21 B1 874 -36 B1 910  
22 B1 820 2 B1 818  
23 B1 587 -2 B1 589  
24 B1 106 -252 B1 358  
25 B2 3140 40 B2 3100  
26 B2 3056 -24 B2 3080  
27 B2 3051 1 B2 3050  
28 B2 3035 -15 B2 3050  
29 B2 1619 7 B2 1612  
30 B2 1451 -1 B2 1452  
31 B2 1351 -4 B2 1355  
32 B2 1268 -12 B2 1280  
33 B2 1180 32 B2 1148  
34 B2 940 -10 B2 950  
35 B2 667 188 B2 479  
36 B2 340 97 B2 243  
The calculated vibrational frequencies were scaled by 0.9923

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.