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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 36 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3050 20 A1 3030  
4 A1 3040 25 A1 3015  
5 A1 1647 25 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1411 19 A1 1392  
8 A1 1321 7 A1 1314  
9 A1 1274 92 A1 1182  
10 A1 1084 1 A1 1083  
11 A1 874 -262 A1 1136  
12 A1 384 -9 A1 393  
13 A1 158 -9 A1 167  
14 A2 1014 36 A2 978  
15 A2 970 50 A2 920  
16 A2 921 38 A2 883  
17 A2 713 4 A2 709  
18 A2 324 -7 A2 331  
19 A2 146 -118 A2 264  
20 B1 1002 12 B1 990  
21 B1 928 18 B1 910  
22 B1 828 10 B1 818  
23 B1 587 -2 B1 589  
24 B1 100 -258 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3049 -31 B2 3080  
27 B2 3039 -11 B2 3050  
28 B2 3028 -22 B2 3050  
29 B2 1634 22 B2 1612  
30 B2 1460 8 B2 1452  
31 B2 1367 12 B2 1355  
32 B2 1286 6 B2 1280  
33 B2 1196 48 B2 1148  
34 B2 949 -1 B2 950  
35 B2 677 198 B2 479  
36 B2 342 99 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.