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

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

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3145 48 A1 3097  
2 A1 3074 59 A1 3015  
3 A1 3062 32 A1 3030  
4 A1 3056 41 A1 3015  
5 A1 1606 -16 A1 1622  
6 A1 1551 -19 A1 1570  
7 A1 1391 -1 A1 1392  
8 A1 1299 -15 A1 1314  
9 A1 1250 68 A1 1182  
10 A1 1069 -14 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 995 17 A2 978  
15 A2 932 12 A2 920  
16 A2 875 -8 A2 883  
17 A2 696 -13 A2 709  
18 A2 320 -11 A2 331  
19 A2 160 -104 A2 264  
20 B1 981 -9 B1 990  
21 B1 878 -32 B1 910  
22 B1 813 -5 B1 818  
23 B1 580 -9 B1 589  
24 B1 108 -250 B1 358  
25 B2 3144 44 B2 3100  
26 B2 3061 -19 B2 3080  
27 B2 3056 6 B2 3050  
28 B2 3041 -9 B2 3050  
29 B2 1606 -6 B2 1612  
30 B2 1447 -5 B2 1452  
31 B2 1347 -8 B2 1355  
32 B2 1267 -13 B2 1280  
33 B2 1178 30 B2 1148  
34 B2 938 -12 B2 950  
35 B2 667 188 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.9947

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.