return to home page

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

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

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3138 41 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3053 23 A1 3030  
4 A1 3049 34 A1 3015  
5 A1 1626 4 A1 1622  
6 A1 1568 -2 A1 1570  
7 A1 1387 -5 A1 1392  
8 A1 1295 -19 A1 1314  
9 A1 1247 65 A1 1182  
10 A1 1065 -18 A1 1083  
11 A1 872 -264 A1 1136  
12 A1 377 -16 A1 393  
13 A1 157 -10 A1 167  
14 A2 992 14 A2 978  
15 A2 921 1 A2 920  
16 A2 861 -22 A2 883  
17 A2 698 -11 A2 709  
18 A2 313 -18 A2 331  
19 A2 158 -106 A2 264  
20 B1 980 -10 B1 990  
21 B1 863 -47 B1 910  
22 B1 811 -7 B1 818  
23 B1 579 -10 B1 589  
24 B1 105 -253 B1 358  
25 B2 3138 38 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3046 -4 B2 3050  
28 B2 3032 -18 B2 3050  
29 B2 1625 13 B2 1612  
30 B2 1443 -9 B2 1452  
31 B2 1340 -15 B2 1355  
32 B2 1257 -23 B2 1280  
33 B2 1181 33 B2 1148  
34 B2 936 -14 B2 950  
35 B2 662 183 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.9857

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.