return to home page

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

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 18 A1 3097  
2 A1 3056 41 A1 3015  
3 A1 3043 13 A1 3030  
4 A1 3025 10 A1 3015  
5 A1 1614 -8 A1 1622  
6 A1 1550 -20 A1 1570  
7 A1 1383 -9 A1 1392  
8 A1 1290 -24 A1 1314  
9 A1 1231 49 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 856 -280 A1 1136  
12 A1 376 -17 A1 393  
13 A1 155 -12 A1 167  
14 A2 998 20 A2 978  
15 A2 940 20 A2 920  
16 A2 884 1 A2 883  
17 A2 703 -6 A2 709  
18 A2 323 -8 A2 331  
19 A2 153 -111 A2 264  
20 B1 986 -4 B1 990  
21 B1 887 -23 B1 910  
22 B1 816 -2 B1 818  
23 B1 581 -8 B1 589  
24 B1 104 -254 B1 358  
25 B2 3115 15 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3027 -23 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1605 -7 B2 1612  
30 B2 1436 -16 B2 1452  
31 B2 1333 -22 B2 1355  
32 B2 1253 -27 B2 1280  
33 B2 1161 13 B2 1148  
34 B2 925 -25 B2 950  
35 B2 655 176 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.9694

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.