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

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

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3112 15 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3043 13 A1 3030  
4 A1 3027 12 A1 3015  
5 A1 1637 15 A1 1622  
6 A1 1573 3 A1 1570  
7 A1 1395 3 A1 1392  
8 A1 1306 -8 A1 1314  
9 A1 1251 69 A1 1182  
10 A1 1072 -11 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 383 -10 A1 393  
13 A1 158 -9 A1 167  
14 A2 1000 22 A2 978  
15 A2 942 22 A2 920  
16 A2 888 5 A2 883  
17 A2 707 -2 A2 709  
18 A2 321 -10 A2 331  
19 A2 147 -117 A2 264  
20 B1 989 -1 B1 990  
21 B1 891 -19 B1 910  
22 B1 814 -4 B1 818  
23 B1 582 -7 B1 589  
24 B1 100 -258 B1 358  
25 B2 3111 11 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3028 -22 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1629 17 B2 1612  
30 B2 1448 -4 B2 1452  
31 B2 1351 -4 B2 1355  
32 B2 1273 -7 B2 1280  
33 B2 1178 30 B2 1148  
34 B2 938 -12 B2 950  
35 B2 668 189 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9663

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.