return to home page

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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 17 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3043 13 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1632 10 A1 1622  
6 A1 1569 -1 A1 1570  
7 A1 1388 -4 A1 1392  
8 A1 1299 -15 A1 1314  
9 A1 1243 61 A1 1182  
10 A1 1065 -18 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 382 -11 A1 393  
13 A1 158 -9 A1 167  
14 A2 1005 27 A2 978  
15 A2 951 31 A2 920  
16 A2 899 16 A2 883  
17 A2 709 -0 A2 709  
18 A2 322 -9 A2 331  
19 A2 148 -116 A2 264  
20 B1 993 3 B1 990  
21 B1 903 -7 B1 910  
22 B1 818 -0 B1 818  
23 B1 585 -4 B1 589  
24 B1 100 -258 B1 358  
25 B2 3114 14 B2 3100  
26 B2 3041 -39 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3022 -28 B2 3050  
29 B2 1623 11 B2 1612  
30 B2 1439 -13 B2 1452  
31 B2 1344 -11 B2 1355  
32 B2 1266 -14 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 934 -16 B2 950  
35 B2 667 188 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.9668

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.