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

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

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 23 A1 3097  
2 A1 3053 38 A1 3015  
3 A1 3043 13 A1 3030  
4 A1 3034 19 A1 3015  
5 A1 1644 22 A1 1622  
6 A1 1578 8 A1 1570  
7 A1 1388 -4 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1244 62 A1 1182  
10 A1 1062 -21 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 375 -18 A1 393  
13 A1 156 -11 A1 167  
14 A2 998 20 A2 978  
15 A2 937 17 A2 920  
16 A2 884 1 A2 883  
17 A2 701 -8 A2 709  
18 A2 316 -15 A2 331  
19 A2 147 -117 A2 264  
20 B1 985 -5 B1 990  
21 B1 886 -24 B1 910  
22 B1 812 -6 B1 818  
23 B1 578 -11 B1 589  
24 B1 99 -259 B1 358  
25 B2 3119 19 B2 3100  
26 B2 3042 -38 B2 3080  
27 B2 3033 -17 B2 3050  
28 B2 3022 -28 B2 3050  
29 B2 1634 22 B2 1612  
30 B2 1440 -12 B2 1452  
31 B2 1340 -15 B2 1355  
32 B2 1259 -21 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 931 -19 B2 950  
35 B2 659 180 B2 479  
36 B2 332 89 B2 243  
The calculated vibrational frequencies were scaled by 0.9567

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.