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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3159 62 A1 3097  
2 A1 3084 69 A1 3015  
3 A1 3074 44 A1 3030  
4 A1 3061 46 A1 3015  
5 A1 1622 -0 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1382 -10 A1 1392  
8 A1 1295 -19 A1 1314  
9 A1 1247 65 A1 1182  
10 A1 1069 -14 A1 1083  
11 A1 875 -261 A1 1136  
12 A1 384 -9 A1 393  
13 A1 156 -11 A1 167  
14 A2 1010 32 A2 978  
15 A2 948 28 A2 920  
16 A2 884 1 A2 883  
17 A2 710 1 A2 709  
18 A2 325 -6 A2 331  
19 A2 161 -103 A2 264  
20 B1 994 4 B1 990  
21 B1 886 -24 B1 910  
22 B1 829 11 B1 818  
23 B1 591 2 B1 589  
24 B1 106 -252 B1 358  
25 B2 3158 58 B2 3100  
26 B2 3071 -9 B2 3080  
27 B2 3062 12 B2 3050  
28 B2 3052 2 B2 3050  
29 B2 1622 10 B2 1612  
30 B2 1438 -14 B2 1452  
31 B2 1341 -14 B2 1355  
32 B2 1265 -15 B2 1280  
33 B2 1181 33 B2 1148  
34 B2 943 -7 B2 950  
35 B2 673 194 B2 479  
36 B2 344 101 B2 243  
The calculated vibrational frequencies were scaled by 1.0016

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.