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(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 23 A1 3097  
2 A1 3056 41 A1 3015  
3 A1 3041 11 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1644 22 A1 1622  
6 A1 1578 8 A1 1570  
7 A1 1373 -19 A1 1392  
8 A1 1294 -20 A1 1314  
9 A1 1231 49 A1 1182  
10 A1 1050 -33 A1 1083  
11 A1 859 -277 A1 1136  
12 A1 374 -19 A1 393  
13 A1 164 -3 A1 167  
14 A2 1002 24 A2 978  
15 A2 945 25 A2 920  
16 A2 895 12 A2 883  
17 A2 709 0 A2 709  
18 A2 317 -14 A2 331  
19 A2 147 -117 A2 264  
20 B1 990 0 B1 990  
21 B1 898 -12 B1 910  
22 B1 819 1 B1 818  
23 B1 583 -6 B1 589  
24 B1 99 -259 B1 358  
25 B2 3120 20 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3028 -22 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1630 18 B2 1612  
30 B2 1420 -32 B2 1452  
31 B2 1324 -31 B2 1355  
32 B2 1240 -40 B2 1280  
33 B2 1159 11 B2 1148  
34 B2 921 -29 B2 950  
35 B2 654 175 B2 479  
36 B2 327 84 B2 243  
The calculated vibrational frequencies were scaled by 0.9577

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.