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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 3153 56 A1 3097  
2 A1 3071 56 A1 3015  
3 A1 3061 31 A1 3030  
4 A1 3055 40 A1 3015  
5 A1 1628 6 A1 1622  
6 A1 1571 1 A1 1570  
7 A1 1411 19 A1 1392  
8 A1 1320 6 A1 1314  
9 A1 1275 93 A1 1182  
10 A1 1086 3 A1 1083  
11 A1 879 -257 A1 1136  
12 A1 386 -7 A1 393  
13 A1 159 -8 A1 167  
14 A2 1005 27 A2 978  
15 A2 952 32 A2 920  
16 A2 898 15 A2 883  
17 A2 709 -0 A2 709  
18 A2 321 -10 A2 331  
19 A2 157 -107 A2 264  
20 B1 993 3 B1 990  
21 B1 904 -6 B1 910  
22 B1 826 8 B1 818  
23 B1 587 -2 B1 589  
24 B1 106 -252 B1 358  
25 B2 3152 52 B2 3100  
26 B2 3060 -20 B2 3080  
27 B2 3053 3 B2 3050  
28 B2 3039 -11 B2 3050  
29 B2 1625 13 B2 1612  
30 B2 1462 10 B2 1452  
31 B2 1367 12 B2 1355  
32 B2 1284 4 B2 1280  
33 B2 1201 53 B2 1148  
34 B2 953 3 B2 950  
35 B2 680 201 B2 479  
36 B2 343 100 B2 243  
The calculated vibrational frequencies were scaled by 0.9862

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.