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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3116 19 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3045 15 A1 3030  
4 A1 3030 15 A1 3015  
5 A1 1630 8 A1 1622  
6 A1 1576 6 A1 1570  
7 A1 1417 25 A1 1392  
8 A1 1326 12 A1 1314  
9 A1 1266 84 A1 1182  
10 A1 1082 -1 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 389 -4 A1 393  
13 A1 162 -5 A1 167  
14 A2 1008 30 A2 978  
15 A2 964 44 A2 920  
16 A2 917 34 A2 883  
17 A2 711 2 A2 709  
18 A2 317 -14 A2 331  
19 A2 145 -119 A2 264  
20 B1 999 9 B1 990  
21 B1 923 13 B1 910  
22 B1 818 0 B1 818  
23 B1 581 -8 B1 589  
24 B1 99 -259 B1 358  
25 B2 3115 15 B2 3100  
26 B2 3044 -36 B2 3080  
27 B2 3030 -20 B2 3050  
28 B2 3024 -26 B2 3050  
29 B2 1623 11 B2 1612  
30 B2 1457 5 B2 1452  
31 B2 1369 14 B2 1355  
32 B2 1286 6 B2 1280  
33 B2 1179 31 B2 1148  
34 B2 944 -6 B2 950  
35 B2 678 199 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9549

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.