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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 -14 A1 3097  
2 A1 3045 30 A1 3015  
3 A1 3027 -3 A1 3030  
4 A1 2997 -18 A1 3015  
5 A1 1714 92 A1 1622  
6 A1 1613 43 A1 1570  
7 A1 1395 3 A1 1392  
8 A1 1310 -4 A1 1314  
9 A1 1249 67 A1 1182  
10 A1 1064 -19 A1 1083  
11 A1 858 -278 A1 1136  
12 A1 380 -13 A1 393  
13 A1 162 -5 A1 167  
14 A2 1032 54 A2 978  
15 A2 991 71 A2 920  
16 A2 952 69 A2 883  
17 A2 723 14 A2 709  
18 A2 335 4 A2 331  
19 A2 133 -131 A2 264  
20 B1 1016 26 B1 990  
21 B1 955 45 B1 910  
22 B1 837 19 B1 818  
23 B1 592 3 B1 589  
24 B1 91 -267 B1 358  
25 B2 3082 -18 B2 3100  
26 B2 3028 -52 B2 3080  
27 B2 3005 -45 B2 3050  
28 B2 2996 -54 B2 3050  
29 B2 1673 61 B2 1612  
30 B2 1444 -8 B2 1452  
31 B2 1348 -7 B2 1355  
32 B2 1274 -6 B2 1280  
33 B2 1170 22 B2 1148  
34 B2 928 -22 B2 950  
35 B2 661 182 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.908

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.