return to home page

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

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

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3128 31 A1 3097  
2 A1 3060 45 A1 3015  
3 A1 3046 16 A1 3030  
4 A1 3035 20 A1 3015  
5 A1 1653 31 A1 1622  
6 A1 1583 13 A1 1570  
7 A1 1409 17 A1 1392  
8 A1 1328 14 A1 1314  
9 A1 1270 88 A1 1182  
10 A1 1081 -2 A1 1083  
11 A1 872 -264 A1 1136  
12 A1 383 -10 A1 393  
13 A1 168 1 A1 167  
14 A2 1012 34 A2 978  
15 A2 970 50 A2 920  
16 A2 922 39 A2 883  
17 A2 712 3 A2 709  
18 A2 323 -8 A2 331  
19 A2 145 -119 A2 264  
20 B1 999 9 B1 990  
21 B1 929 19 B1 910  
22 B1 827 9 B1 818  
23 B1 586 -3 B1 589  
24 B1 99 -259 B1 358  
25 B2 3128 28 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3033 -17 B2 3050  
28 B2 3023 -27 B2 3050  
29 B2 1636 24 B2 1612  
30 B2 1454 2 B2 1452  
31 B2 1362 7 B2 1355  
32 B2 1277 -3 B2 1280  
33 B2 1189 41 B2 1148  
34 B2 945 -5 B2 950  
35 B2 672 193 B2 479  
36 B2 339 96 B2 243  
The calculated vibrational frequencies were scaled by 0.9537

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.