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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3135 38 A1 3097  
2 A1 3072 57 A1 3015  
3 A1 3049 19 A1 3030  
4 A1 3031 16 A1 3015  
5 A1 1614 -8 A1 1622  
6 A1 1529 -41 A1 1570  
7 A1 1392 -0 A1 1392  
8 A1 1312 -2 A1 1314  
9 A1 1254 72 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 849 -287 A1 1136  
12 A1 368 -25 A1 393  
13 A1 160 -7 A1 167  
14 A2 972 -6 A2 978  
15 A2 859 -61 A2 920  
16 A2 788 -95 A2 883  
17 A2 656 -53 A2 709  
18 A2 310 -21 A2 331  
19 A2 136 -128 A2 264  
20 B1 981 -9 B1 990  
21 B1 795 -115 B1 910  
22 B1 788 -30 B1 818  
23 B1 570 -19 B1 589  
24 B1 99 -259 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3059 -21 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3010 -40 B2 3050  
29 B2 1583 -29 B2 1612  
30 B2 1448 -4 B2 1452  
31 B2 1342 -13 B2 1355  
32 B2 1275 -5 B2 1280  
33 B2 1178 30 B2 1148  
34 B2 924 -26 B2 950  
35 B2 649 170 B2 479  
36 B2 332 89 B2 243  
The calculated vibrational frequencies were scaled by 0.9663

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.