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

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

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3122 25 A1 3097  
2 A1 3060 45 A1 3015  
3 A1 3035 5 A1 3030  
4 A1 3021 6 A1 3015  
5 A1 1604 -18 A1 1622  
6 A1 1525 -45 A1 1570  
7 A1 1370 -22 A1 1392  
8 A1 1285 -29 A1 1314  
9 A1 1226 44 A1 1182  
10 A1 1050 -33 A1 1083  
11 A1 854 -282 A1 1136  
12 A1 372 -21 A1 393  
13 A1 161 -6 A1 167  
14 A2 925 -53 A2 978  
15 A2 784 -136 A2 920  
16 A2 751 -132 A2 883  
17 A2 569 -140 A2 709  
18 A2 248 -83 A2 331  
19 A2 103 -161 A2 264  
20 B1 942 -48 B1 990  
21 B1 774 -136 B1 910  
22 B1 734 -84 B1 818  
23 B1 535 -54 B1 589  
24 B1 88 -270 B1 358  
25 B2 3122 22 B2 3100  
26 B2 3045 -35 B2 3080  
27 B2 3021 -29 B2 3050  
28 B2 3015 -35 B2 3050  
29 B2 1581 -31 B2 1612  
30 B2 1426 -26 B2 1452  
31 B2 1316 -39 B2 1355  
32 B2 1242 -38 B2 1280  
33 B2 1158 10 B2 1148  
34 B2 920 -30 B2 950  
35 B2 646 167 B2 479  
36 B2 330 87 B2 243  
The calculated vibrational frequencies were scaled by 0.9528

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.