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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3075 -22 A1 3097  
2 A1 3038 23 A1 3015  
3 A1 3019 -11 A1 3030  
4 A1 2994 -21 A1 3015  
5 A1 1699 77 A1 1622  
6 A1 1601 31 A1 1570  
7 A1 1407 15 A1 1392  
8 A1 1319 5 A1 1314  
9 A1 1256 74 A1 1182  
10 A1 1070 -13 A1 1083  
11 A1 856 -280 A1 1136  
12 A1 379 -14 A1 393  
13 A1 162 -5 A1 167  
14 A2 1031 53 A2 978  
15 A2 992 72 A2 920  
16 A2 962 79 A2 883  
17 A2 711 2 A2 709  
18 A2 333 2 A2 331  
19 A2 76 -188 A2 264  
20 B1 1016 26 B1 990  
21 B1 968 58 B1 910  
22 B1 833 15 B1 818  
23 B1 589 0 B1 589  
24 B1 82 -276 B1 358  
25 B2 3074 -26 B2 3100  
26 B2 3020 -60 B2 3080  
27 B2 2999 -51 B2 3050  
28 B2 2992 -58 B2 3050  
29 B2 1661 49 B2 1612  
30 B2 1457 5 B2 1452  
31 B2 1358 3 B2 1355  
32 B2 1283 3 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 930 -20 B2 950  
35 B2 660 181 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.9042

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.