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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3144 47 A1 3097  
2 A1 3081 66 A1 3015  
3 A1 3070 40 A1 3030  
4 A1 3046 31 A1 3015  
5 A1 1633 11 A1 1622  
6 A1 1560 -10 A1 1570  
7 A1 1394 2 A1 1392  
8 A1 1308 -6 A1 1314  
9 A1 1257 75 A1 1182  
10 A1 1067 -16 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 377 -16 A1 393  
13 A1 158 -9 A1 167  
14 A2 1032 54 A2 978  
15 A2 1001 81 A2 920  
16 A2 928 45 A2 883  
17 A2 720 11 A2 709  
18 A2 334 3 A2 331  
19 A2 165 -99 A2 264  
20 B1 1023 33 B1 990  
21 B1 938 28 B1 910  
22 B1 859 41 B1 818  
23 B1 607 18 B1 589  
24 B1 111 -247 B1 358  
25 B2 3142 42 B2 3100  
26 B2 3067 -13 B2 3080  
27 B2 3044 -6 B2 3050  
28 B2 3035 -15 B2 3050  
29 B2 1616 4 B2 1612  
30 B2 1444 -8 B2 1452  
31 B2 1346 -9 B2 1355  
32 B2 1270 -10 B2 1280  
33 B2 1186 38 B2 1148  
34 B2 933 -17 B2 950  
35 B2 659 180 B2 479  
36 B2 338 95 B2 243  
The calculated vibrational frequencies were scaled by 0.9684

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.