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

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

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3128 31 A1 3097  
2 A1 3065 50 A1 3015  
3 A1 3052 22 A1 3030  
4 A1 3039 24 A1 3015  
5 A1 1631 9 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1387 -5 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1243 61 A1 1182  
10 A1 1064 -19 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 379 -14 A1 393  
13 A1 157 -10 A1 167  
14 A2 998 20 A2 978  
15 A2 943 23 A2 920  
16 A2 894 11 A2 883  
17 A2 699 -10 A2 709  
18 A2 321 -10 A2 331  
19 A2 145 -119 A2 264  
20 B1 985 -5 B1 990  
21 B1 898 -12 B1 910  
22 B1 813 -5 B1 818  
23 B1 580 -9 B1 589  
24 B1 101 -257 B1 358  
25 B2 3127 27 B2 3100  
26 B2 3051 -29 B2 3080  
27 B2 3040 -10 B2 3050  
28 B2 3032 -18 B2 3050  
29 B2 1622 10 B2 1612  
30 B2 1440 -12 B2 1452  
31 B2 1341 -14 B2 1355  
32 B2 1262 -18 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 932 -18 B2 950  
35 B2 663 184 B2 479  
36 B2 338 95 B2 243  
The calculated vibrational frequencies were scaled by 0.9642

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.