return to home page

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

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

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3126 29 A1 3097  
2 A1 3044 29 A1 3015  
3 A1 3033 3 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1643 21 A1 1622  
6 A1 1581 11 A1 1570  
7 A1 1351 -41 A1 1392  
8 A1 1269 -45 A1 1314  
9 A1 1217 35 A1 1182  
10 A1 1054 -29 A1 1083  
11 A1 876 -260 A1 1136  
12 A1 384 -9 A1 393  
13 A1 161 -6 A1 167  
14 A2 983 5 A2 978  
15 A2 930 10 A2 920  
16 A2 871 -12 A2 883  
17 A2 706 -3 A2 709  
18 A2 313 -18 A2 331  
19 A2 162 -102 A2 264  
20 B1 975 -15 B1 990  
21 B1 878 -32 B1 910  
22 B1 808 -10 B1 818  
23 B1 580 -9 B1 589  
24 B1 106 -252 B1 358  
25 B2 3126 26 B2 3100  
26 B2 3033 -47 B2 3080  
27 B2 3027 -23 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1637 25 B2 1612  
30 B2 1410 -42 B2 1452  
31 B2 1310 -45 B2 1355  
32 B2 1226 -54 B2 1280  
33 B2 1170 22 B2 1148  
34 B2 927 -23 B2 950  
35 B2 667 188 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9877

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.