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

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

B3LYP/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3113 16 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3041 11 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1627 5 A1 1622  
6 A1 1566 -4 A1 1570  
7 A1 1392 -0 A1 1392  
8 A1 1302 -12 A1 1314  
9 A1 1244 62 A1 1182  
10 A1 1068 -15 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 383 -10 A1 393  
13 A1 158 -9 A1 167  
14 A2 1009 31 A2 978  
15 A2 958 38 A2 920  
16 A2 909 26 A2 883  
17 A2 711 2 A2 709  
18 A2 323 -8 A2 331  
19 A2 148 -116 A2 264  
20 B1 996 6 B1 990  
21 B1 913 3 B1 910  
22 B1 822 4 B1 818  
23 B1 587 -2 B1 589  
24 B1 101 -257 B1 358  
25 B2 3112 12 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1619 7 B2 1612  
30 B2 1442 -10 B2 1452  
31 B2 1347 -8 B2 1355  
32 B2 1269 -11 B2 1280  
33 B2 1175 27 B2 1148  
34 B2 936 -14 B2 950  
35 B2 666 187 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.967

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.