return to home page

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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3096 -1 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3037 7 A1 3030  
4 A1 3002 -13 A1 3015  
5 A1 1687 65 A1 1622  
6 A1 1584 14 A1 1570  
7 A1 1418 26 A1 1392  
8 A1 1329 15 A1 1314  
9 A1 1276 94 A1 1182  
10 A1 1082 -1 A1 1083  
11 A1 859 -277 A1 1136  
12 A1 382 -11 A1 393  
13 A1 164 -3 A1 167  
14 A2 1042 64 A2 978  
15 A2 1022 102 A2 920  
16 A2 986 103 A2 883  
17 A2 726 17 A2 709  
18 A2 343 12 A2 331  
19 A2 131 -133 A2 264  
20 B1 1032 42 B1 990  
21 B1 999 89 B1 910  
22 B1 848 30 B1 818  
23 B1 600 11 B1 589  
24 B1 93 -265 B1 358  
25 B2 3095 -5 B2 3100  
26 B2 3038 -42 B2 3080  
27 B2 3011 -39 B2 3050  
28 B2 3001 -49 B2 3050  
29 B2 1645 33 B2 1612  
30 B2 1464 12 B2 1452  
31 B2 1370 15 B2 1355  
32 B2 1293 13 B2 1280  
33 B2 1184 36 B2 1148  
34 B2 940 -10 B2 950  
35 B2 668 189 B2 479  
36 B2 345 102 B2 243  
The calculated vibrational frequencies were scaled by 0.9004

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.