return to home page

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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 23 A1 3097  
2 A1 3068 53 A1 3015  
3 A1 3053 23 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1638 16 A1 1622  
6 A1 1568 -2 A1 1570  
7 A1 1374 -18 A1 1392  
8 A1 1284 -30 A1 1314  
9 A1 1228 46 A1 1182  
10 A1 1047 -36 A1 1083  
11 A1 858 -278 A1 1136  
12 A1 371 -22 A1 393  
13 A1 156 -11 A1 167  
14 A2 1016 38 A2 978  
15 A2 970 50 A2 920  
16 A2 887 4 A2 883  
17 A2 709 0 A2 709  
18 A2 325 -6 A2 331  
19 A2 166 -98 A2 264  
20 B1 1006 16 B1 990  
21 B1 894 -16 B1 910  
22 B1 843 25 B1 818  
23 B1 598 9 B1 589  
24 B1 110 -248 B1 358  
25 B2 3119 19 B2 3100  
26 B2 3054 -26 B2 3080  
27 B2 3036 -14 B2 3050  
28 B2 3024 -26 B2 3050  
29 B2 1624 12 B2 1612  
30 B2 1427 -25 B2 1452  
31 B2 1325 -30 B2 1355  
32 B2 1244 -36 B2 1280  
33 B2 1166 18 B2 1148  
34 B2 917 -33 B2 950  
35 B2 646 167 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9657

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.