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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3143 46 A1 3097  
2 A1 3078 63 A1 3015  
3 A1 3065 35 A1 3030  
4 A1 3058 43 A1 3015  
5 A1 1605 -17 A1 1622  
6 A1 1564 -6 A1 1570  
7 A1 1437 45 A1 1392  
8 A1 1344 30 A1 1314  
9 A1 1285 103 A1 1182  
10 A1 1099 16 A1 1083  
11 A1 869 -267 A1 1136  
12 A1 395 2 A1 393  
13 A1 163 -4 A1 167  
14 A2 1008 30 A2 978  
15 A2 947 27 A2 920  
16 A2 894 11 A2 883  
17 A2 710 1 A2 709  
18 A2 319 -12 A2 331  
19 A2 156 -108 A2 264  
20 B1 998 8 B1 990  
21 B1 897 -13 B1 910  
22 B1 816 -2 B1 818  
23 B1 585 -4 B1 589  
24 B1 103 -255 B1 358  
25 B2 3143 43 B2 3100  
26 B2 3063 -17 B2 3080  
27 B2 3059 9 B2 3050  
28 B2 3043 -7 B2 3050  
29 B2 1613 1 B2 1612  
30 B2 1485 33 B2 1452  
31 B2 1394 39 B2 1355  
32 B2 1311 31 B2 1280  
33 B2 1195 47 B2 1148  
34 B2 957 7 B2 950  
35 B2 687 208 B2 479  
36 B2 352 109 B2 243  
The calculated vibrational frequencies were scaled by 0.9945

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.