return to home page

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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3126 29 A1 3097  
2 A1 3067 52 A1 3015  
3 A1 3052 22 A1 3030  
4 A1 3039 24 A1 3015  
5 A1 1629 7 A1 1622  
6 A1 1577 7 A1 1570  
7 A1 1424 32 A1 1392  
8 A1 1335 21 A1 1314  
9 A1 1276 94 A1 1182  
10 A1 1090 7 A1 1083  
11 A1 868 -268 A1 1136  
12 A1 393 0 A1 393  
13 A1 164 -3 A1 167  
14 A2 1010 32 A2 978  
15 A2 965 45 A2 920  
16 A2 917 34 A2 883  
17 A2 714 5 A2 709  
18 A2 319 -12 A2 331  
19 A2 144 -120 A2 264  
20 B1 1001 11 B1 990  
21 B1 923 13 B1 910  
22 B1 820 2 B1 818  
23 B1 583 -6 B1 589  
24 B1 97 -261 B1 358  
25 B2 3125 25 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3039 -11 B2 3050  
28 B2 3031 -19 B2 3050  
29 B2 1624 12 B2 1612  
30 B2 1466 14 B2 1452  
31 B2 1378 23 B2 1355  
32 B2 1297 17 B2 1280  
33 B2 1188 40 B2 1148  
34 B2 951 1 B2 950  
35 B2 683 204 B2 479  
36 B2 348 105 B2 243  
The calculated vibrational frequencies were scaled by 0.9612

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.