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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 3120 23 A1 3097  
2 A1 3052 37 A1 3015  
3 A1 3032 2 A1 3030  
4 A1 3009 -6 A1 3015  
5 A1 1612 -10 A1 1622  
6 A1 1531 -39 A1 1570  
7 A1 1399 7 A1 1392  
8 A1 1319 5 A1 1314  
9 A1 1263 81 A1 1182  
10 A1 1073 -10 A1 1083  
11 A1 855 -281 A1 1136  
12 A1 377 -16 A1 393  
13 A1 160 -7 A1 167  
14 A2 915 -63 A2 978  
15 A2 746 -174 A2 920  
16 A2 723 -160 A2 883  
17 A2 464 -245 A2 709  
18 A2 145 -186 A2 331  
19 A2 45 -219 A2 264  
20 B1 934 -56 B1 990  
21 B1 763 -147 B1 910  
22 B1 685 -133 B1 818  
23 B1 503 -86 B1 589  
24 B1 80 -278 B1 358  
25 B2 3119 19 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3008 -42 B2 3050  
28 B2 3005 -45 B2 3050  
29 B2 1584 -28 B2 1612  
30 B2 1459 7 B2 1452  
31 B2 1351 -4 B2 1355  
32 B2 1282 2 B2 1280  
33 B2 1181 33 B2 1148  
34 B2 936 -14 B2 950  
35 B2 658 179 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.976

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.