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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3150 53 A1 3097  
2 A1 3073 58 A1 3015  
3 A1 3064 34 A1 3030  
4 A1 3058 43 A1 3015  
5 A1 1619 -3 A1 1622  
6 A1 1569 -1 A1 1570  
7 A1 1424 32 A1 1392  
8 A1 1332 18 A1 1314  
9 A1 1285 103 A1 1182  
10 A1 1095 12 A1 1083  
11 A1 877 -259 A1 1136  
12 A1 388 -5 A1 393  
13 A1 159 -8 A1 167  
14 A2 1014 36 A2 978  
15 A2 958 38 A2 920  
16 A2 902 19 A2 883  
17 A2 711 2 A2 709  
18 A2 325 -6 A2 331  
19 A2 158 -106 A2 264  
20 B1 1001 11 B1 990  
21 B1 906 -4 B1 910  
22 B1 832 14 B1 818  
23 B1 593 4 B1 589  
24 B1 107 -251 B1 358  
25 B2 3150 50 B2 3100  
26 B2 3063 -17 B2 3080  
27 B2 3056 6 B2 3050  
28 B2 3039 -11 B2 3050  
29 B2 1621 9 B2 1612  
30 B2 1477 25 B2 1452  
31 B2 1384 29 B2 1355  
32 B2 1299 19 B2 1280  
33 B2 1203 55 B2 1148  
34 B2 958 8 B2 950  
35 B2 683 204 B2 479  
36 B2 348 105 B2 243  
The calculated vibrational frequencies were scaled by 0.9924

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.