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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 3069 -28 A1 3097  
2 A1 3036 21 A1 3015  
3 A1 3012 -18 A1 3030  
4 A1 2993 -22 A1 3015  
5 A1 1690 68 A1 1622  
6 A1 1610 40 A1 1570  
7 A1 1443 51 A1 1392  
8 A1 1356 42 A1 1314  
9 A1 1291 109 A1 1182  
10 A1 1101 18 A1 1083  
11 A1 847 -289 A1 1136  
12 A1 397 4 A1 393  
13 A1 170 3 A1 167  
14 A2 1065 87 A2 978  
15 A2 1044 124 A2 920  
16 A2 993 110 A2 883  
17 A2 740 31 A2 709  
18 A2 338 7 A2 331  
19 A2 127 -137 A2 264  
20 B1 1052 62 B1 990  
21 B1 1003 93 B1 910  
22 B1 856 38 B1 818  
23 B1 601 12 B1 589  
24 B1 89 -269 B1 358  
25 B2 3067 -33 B2 3100  
26 B2 3018 -62 B2 3080  
27 B2 2995 -55 B2 3050  
28 B2 2988 -62 B2 3050  
29 B2 1660 48 B2 1612  
30 B2 1481 29 B2 1452  
31 B2 1397 42 B2 1355  
32 B2 1318 38 B2 1280  
33 B2 1185 37 B2 1148  
34 B2 944 -6 B2 950  
35 B2 682 203 B2 479  
36 B2 356 113 B2 243  
The calculated vibrational frequencies were scaled by 0.9026

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.