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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(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3122 25 A1 3097  
2 A1 3058 43 A1 3015  
3 A1 3045 15 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1635 13 A1 1622  
6 A1 1574 4 A1 1570  
7 A1 1389 -3 A1 1392  
8 A1 1297 -17 A1 1314  
9 A1 1246 64 A1 1182  
10 A1 1060 -23 A1 1083  
11 A1 861 -275 A1 1136  
12 A1 379 -14 A1 393  
13 A1 157 -10 A1 167  
14 A2 1012 34 A2 978  
15 A2 953 33 A2 920  
16 A2 900 17 A2 883  
17 A2 714 5 A2 709  
18 A2 324 -7 A2 331  
19 A2 151 -113 A2 264  
20 B1 1000 10 B1 990  
21 B1 903 -7 B1 910  
22 B1 828 10 B1 818  
23 B1 591 2 B1 589  
24 B1 101 -257 B1 358  
25 B2 3121 21 B2 3100  
26 B2 3045 -35 B2 3080  
27 B2 3036 -14 B2 3050  
28 B2 3024 -26 B2 3050  
29 B2 1626 14 B2 1612  
30 B2 1437 -15 B2 1452  
31 B2 1342 -13 B2 1355  
32 B2 1261 -19 B2 1280  
33 B2 1169 21 B2 1148  
34 B2 931 -19 B2 950  
35 B2 664 185 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.965

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.