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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 36 A1 3097  
2 A1 3064 49 A1 3015  
3 A1 3053 23 A1 3030  
4 A1 3044 29 A1 3015  
5 A1 1644 22 A1 1622  
6 A1 1582 12 A1 1570  
7 A1 1420 28 A1 1392  
8 A1 1329 15 A1 1314  
9 A1 1279 97 A1 1182  
10 A1 1089 6 A1 1083  
11 A1 874 -262 A1 1136  
12 A1 387 -6 A1 393  
13 A1 160 -7 A1 167  
14 A2 1018 40 A2 978  
15 A2 974 54 A2 920  
16 A2 923 40 A2 883  
17 A2 715 6 A2 709  
18 A2 327 -4 A2 331  
19 A2 150 -114 A2 264  
20 B1 1006 16 B1 990  
21 B1 929 19 B1 910  
22 B1 832 14 B1 818  
23 B1 592 3 B1 589  
24 B1 102 -256 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3051 -29 B2 3080  
27 B2 3043 -7 B2 3050  
28 B2 3030 -20 B2 3050  
29 B2 1635 23 B2 1612  
30 B2 1468 16 B2 1452  
31 B2 1377 22 B2 1355  
32 B2 1294 14 B2 1280  
33 B2 1198 50 B2 1148  
34 B2 952 2 B2 950  
35 B2 680 201 B2 479  
36 B2 346 103 B2 243  
The calculated vibrational frequencies were scaled by 0.962

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.