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

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

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 18 A1 3097  
2 A1 3053 38 A1 3015  
3 A1 3039 9 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1654 32 A1 1622  
6 A1 1584 14 A1 1570  
7 A1 1384 -8 A1 1392  
8 A1 1304 -10 A1 1314  
9 A1 1239 57 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 374 -19 A1 393  
13 A1 166 -1 A1 167  
14 A2 996 18 A2 978  
15 A2 938 18 A2 920  
16 A2 887 4 A2 883  
17 A2 700 -9 A2 709  
18 A2 315 -16 A2 331  
19 A2 145 -119 A2 264  
20 B1 983 -7 B1 990  
21 B1 890 -20 B1 910  
22 B1 810 -8 B1 818  
23 B1 577 -12 B1 589  
24 B1 98 -260 B1 358  
25 B2 3115 15 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3027 -23 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1639 27 B2 1612  
30 B2 1433 -19 B2 1452  
31 B2 1335 -20 B2 1355  
32 B2 1249 -31 B2 1280  
33 B2 1167 19 B2 1148  
34 B2 925 -25 B2 950  
35 B2 653 174 B2 479  
36 B2 329 86 B2 243  
The calculated vibrational frequencies were scaled by 0.9493

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.