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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(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3139 42 A1 3097  
2 A1 3067 52 A1 3015  
3 A1 3056 26 A1 3030  
4 A1 3052 37 A1 3015  
5 A1 1608 -14 A1 1622  
6 A1 1558 -12 A1 1570  
7 A1 1394 2 A1 1392  
8 A1 1301 -13 A1 1314  
9 A1 1254 72 A1 1182  
10 A1 1066 -17 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 1010 32 A2 978  
15 A2 942 22 A2 920  
16 A2 881 -2 A2 883  
17 A2 710 1 A2 709  
18 A2 322 -9 A2 331  
19 A2 157 -107 A2 264  
20 B1 998 8 B1 990  
21 B1 883 -27 B1 910  
22 B1 828 10 B1 818  
23 B1 592 3 B1 589  
24 B1 106 -252 B1 358  
25 B2 3138 38 B2 3100  
26 B2 3056 -24 B2 3080  
27 B2 3051 1 B2 3050  
28 B2 3033 -17 B2 3050  
29 B2 1610 -2 B2 1612  
30 B2 1445 -7 B2 1452  
31 B2 1348 -7 B2 1355  
32 B2 1268 -12 B2 1280  
33 B2 1176 28 B2 1148  
34 B2 939 -11 B2 950  
35 B2 668 189 B2 479  
36 B2 338 95 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.