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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(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3122 25 A1 3097  
2 A1 3056 41 A1 3015  
3 A1 3045 15 A1 3030  
4 A1 3033 18 A1 3015  
5 A1 1637 15 A1 1622  
6 A1 1574 4 A1 1570  
7 A1 1376 -16 A1 1392  
8 A1 1286 -28 A1 1314  
9 A1 1236 54 A1 1182  
10 A1 1052 -31 A1 1083  
11 A1 861 -275 A1 1136  
12 A1 375 -18 A1 393  
13 A1 154 -13 A1 167  
14 A2 1005 27 A2 978  
15 A2 946 26 A2 920  
16 A2 895 12 A2 883  
17 A2 710 1 A2 709  
18 A2 319 -12 A2 331  
19 A2 149 -115 A2 264  
20 B1 993 3 B1 990  
21 B1 897 -13 B1 910  
22 B1 822 4 B1 818  
23 B1 585 -4 B1 589  
24 B1 100 -258 B1 358  
25 B2 3122 22 B2 3100  
26 B2 3046 -34 B2 3080  
27 B2 3032 -18 B2 3050  
28 B2 3024 -26 B2 3050  
29 B2 1626 14 B2 1612  
30 B2 1426 -26 B2 1452  
31 B2 1330 -25 B2 1355  
32 B2 1249 -31 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 926 -24 B2 950  
35 B2 659 180 B2 479  
36 B2 330 87 B2 243  
The calculated vibrational frequencies were scaled by 0.9614

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.