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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 -29 A1 3097  
2 A1 3030 15 A1 3015  
3 A1 3011 -19 A1 3030  
4 A1 2988 -27 A1 3015  
5 A1 1712 90 A1 1622  
6 A1 1616 46 A1 1570  
7 A1 1409 17 A1 1392  
8 A1 1320 6 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 163 -4 A1 167  
14 A2 1037 59 A2 978  
15 A2 998 78 A2 920  
16 A2 962 79 A2 883  
17 A2 722 13 A2 709  
18 A2 334 3 A2 331  
19 A2 126 -138 A2 264  
20 B1 1022 32 B1 990  
21 B1 966 56 B1 910  
22 B1 837 19 B1 818  
23 B1 591 2 B1 589  
24 B1 88 -270 B1 358  
25 B2 3067 -33 B2 3100  
26 B2 3013 -67 B2 3080  
27 B2 2992 -58 B2 3050  
28 B2 2985 -65 B2 3050  
29 B2 1676 64 B2 1612  
30 B2 1457 5 B2 1452  
31 B2 1360 5 B2 1355  
32 B2 1282 2 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 0.9026

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.