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

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

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 12 A1 3097  
2 A1 3052 37 A1 3015  
3 A1 3038 8 A1 3030  
4 A1 3021 6 A1 3015  
5 A1 1647 25 A1 1622  
6 A1 1577 7 A1 1570  
7 A1 1381 -11 A1 1392  
8 A1 1300 -14 A1 1314  
9 A1 1241 59 A1 1182  
10 A1 1062 -21 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 378 -15 A1 393  
13 A1 162 -5 A1 167  
14 A2 992 14 A2 978  
15 A2 934 14 A2 920  
16 A2 883 -0 A2 883  
17 A2 702 -7 A2 709  
18 A2 315 -16 A2 331  
19 A2 144 -120 A2 264  
20 B1 981 -9 B1 990  
21 B1 886 -24 B1 910  
22 B1 808 -10 B1 818  
23 B1 575 -14 B1 589  
24 B1 98 -260 B1 358  
25 B2 3109 9 B2 3100  
26 B2 3034 -46 B2 3080  
27 B2 3021 -29 B2 3050  
28 B2 3016 -34 B2 3050  
29 B2 1633 21 B2 1612  
30 B2 1433 -19 B2 1452  
31 B2 1335 -20 B2 1355  
32 B2 1255 -25 B2 1280  
33 B2 1170 22 B2 1148  
34 B2 930 -20 B2 950  
35 B2 659 180 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9586

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.