return to home page

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

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

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3131 34 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3046 16 A1 3030  
4 A1 3041 26 A1 3015  
5 A1 1623 1 A1 1622  
6 A1 1564 -6 A1 1570  
7 A1 1384 -8 A1 1392  
8 A1 1294 -20 A1 1314  
9 A1 1244 62 A1 1182  
10 A1 1063 -20 A1 1083  
11 A1 869 -267 A1 1136  
12 A1 377 -16 A1 393  
13 A1 159 -8 A1 167  
14 A2 991 13 A2 978  
15 A2 921 1 A2 920  
16 A2 859 -24 A2 883  
17 A2 696 -13 A2 709  
18 A2 314 -17 A2 331  
19 A2 163 -101 A2 264  
20 B1 978 -12 B1 990  
21 B1 862 -48 B1 910  
22 B1 810 -8 B1 818  
23 B1 579 -10 B1 589  
24 B1 107 -251 B1 358  
25 B2 3130 30 B2 3100  
26 B2 3047 -33 B2 3080  
27 B2 3041 -9 B2 3050  
28 B2 3025 -25 B2 3050  
29 B2 1621 9 B2 1612  
30 B2 1439 -13 B2 1452  
31 B2 1337 -18 B2 1355  
32 B2 1255 -25 B2 1280  
33 B2 1179 31 B2 1148  
34 B2 933 -17 B2 950  
35 B2 661 182 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9835

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.