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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3139 42 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3049 19 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1611 -11 A1 1622  
6 A1 1531 -39 A1 1570  
7 A1 1399 7 A1 1392  
8 A1 1313 -1 A1 1314  
9 A1 1256 74 A1 1182  
10 A1 1060 -23 A1 1083  
11 A1 847 -289 A1 1136  
12 A1 375 -18 A1 393  
13 A1 163 -4 A1 167  
14 A2 950 -28 A2 978  
15 A2 842 -78 A2 920  
16 A2 808 -75 A2 883  
17 A2 657 -52 A2 709  
18 A2 301 -30 A2 331  
19 A2 121 -143 A2 264  
20 B1 952 -38 B1 990  
21 B1 817 -93 B1 910  
22 B1 755 -63 B1 818  
23 B1 539 -50 B1 589  
24 B1 86 -272 B1 358  
25 B2 3138 38 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3027 -23 B2 3050  
28 B2 3016 -34 B2 3050  
29 B2 1585 -27 B2 1612  
30 B2 1456 4 B2 1452  
31 B2 1349 -6 B2 1355  
32 B2 1279 -1 B2 1280  
33 B2 1171 23 B2 1148  
34 B2 927 -23 B2 950  
35 B2 658 179 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9653

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.