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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3079 -18 A1 3097  
2 A1 3046 31 A1 3015  
3 A1 3022 -8 A1 3030  
4 A1 3003 -12 A1 3015  
5 A1 1696 74 A1 1622  
6 A1 1616 46 A1 1570  
7 A1 1448 56 A1 1392  
8 A1 1360 46 A1 1314  
9 A1 1295 113 A1 1182  
10 A1 1105 22 A1 1083  
11 A1 850 -286 A1 1136  
12 A1 398 5 A1 393  
13 A1 171 4 A1 167  
14 A2 1069 91 A2 978  
15 A2 1047 127 A2 920  
16 A2 996 113 A2 883  
17 A2 743 34 A2 709  
18 A2 339 8 A2 331  
19 A2 128 -136 A2 264  
20 B1 1056 66 B1 990  
21 B1 1006 96 B1 910  
22 B1 859 41 B1 818  
23 B1 603 14 B1 589  
24 B1 90 -268 B1 358  
25 B2 3077 -23 B2 3100  
26 B2 3028 -52 B2 3080  
27 B2 3005 -45 B2 3050  
28 B2 2998 -52 B2 3050  
29 B2 1666 54 B2 1612  
30 B2 1486 34 B2 1452  
31 B2 1402 47 B2 1355  
32 B2 1322 42 B2 1280  
33 B2 1189 41 B2 1148  
34 B2 947 -3 B2 950  
35 B2 684 205 B2 479  
36 B2 357 114 B2 243  
The calculated vibrational frequencies were scaled by 0.9056

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.