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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3157 60 A1 3097  
2 A1 3079 64 A1 3015  
3 A1 3067 37 A1 3030  
4 A1 3018 3 A1 3015  
5 A1 1616 -6 A1 1622  
6 A1 1568 -2 A1 1570  
7 A1 1368 -24 A1 1392  
8 A1 1262 -52 A1 1314  
9 A1 1196 14 A1 1182  
10 A1 1024 -59 A1 1083  
11 A1 833 -303 A1 1136  
12 A1 353 -40 A1 393  
13 A1 151 -16 A1 167  
14 A2 990 12 A2 978  
15 A2 932 12 A2 920  
16 A2 872 -11 A2 883  
17 A2 683 -26 A2 709  
18 A2 300 -31 A2 331  
19 A2 137 -127 A2 264  
20 B1 981 -9 B1 990  
21 B1 872 -38 B1 910  
22 B1 781 -37 B1 818  
23 B1 557 -32 B1 589  
24 B1 87 -271 B1 358  
25 B2 3157 57 B2 3100  
26 B2 3069 -11 B2 3080  
27 B2 3050 -0 B2 3050  
28 B2 3016 -34 B2 3050  
29 B2 1618 6 B2 1612  
30 B2 1409 -43 B2 1452  
31 B2 1314 -41 B2 1355  
32 B2 1223 -57 B2 1280  
33 B2 1126 -22 B2 1148  
34 B2 898 -52 B2 950  
35 B2 625 146 B2 479  
36 B2 315 72 B2 243  
The calculated vibrational frequencies were scaled by 0.883

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.