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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3161 64 A1 3097  
2 A1 3082 67 A1 3015  
3 A1 3072 42 A1 3030  
4 A1 3023 8 A1 3015  
5 A1 1607 -15 A1 1622  
6 A1 1562 -8 A1 1570  
7 A1 1373 -19 A1 1392  
8 A1 1262 -52 A1 1314  
9 A1 1200 18 A1 1182  
10 A1 1027 -56 A1 1083  
11 A1 835 -301 A1 1136  
12 A1 356 -37 A1 393  
13 A1 148 -19 A1 167  
14 A2 991 13 A2 978  
15 A2 930 10 A2 920  
16 A2 868 -15 A2 883  
17 A2 683 -26 A2 709  
18 A2 301 -30 A2 331  
19 A2 140 -124 A2 264  
20 B1 983 -7 B1 990  
21 B1 868 -42 B1 910  
22 B1 781 -37 B1 818  
23 B1 558 -31 B1 589  
24 B1 88 -270 B1 358  
25 B2 3161 61 B2 3100  
26 B2 3076 -4 B2 3080  
27 B2 3055 5 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1613 1 B2 1612  
30 B2 1416 -36 B2 1452  
31 B2 1319 -36 B2 1355  
32 B2 1232 -48 B2 1280  
33 B2 1130 -18 B2 1148  
34 B2 902 -48 B2 950  
35 B2 629 150 B2 479  
36 B2 319 76 B2 243  
The calculated vibrational frequencies were scaled by 0.885

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.