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

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

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3136 39 A1 3097  
2 A1 3071 56 A1 3015  
3 A1 3059 29 A1 3030  
4 A1 3038 23 A1 3015  
5 A1 1638 16 A1 1622  
6 A1 1569 -1 A1 1570  
7 A1 1370 -22 A1 1392  
8 A1 1282 -32 A1 1314  
9 A1 1231 49 A1 1182  
10 A1 1054 -29 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 379 -14 A1 393  
13 A1 155 -12 A1 167  
14 A2 1005 27 A2 978  
15 A2 958 38 A2 920  
16 A2 906 23 A2 883  
17 A2 708 -1 A2 709  
18 A2 324 -7 A2 331  
19 A2 169 -95 A2 264  
20 B1 984 -6 B1 990  
21 B1 908 -2 B1 910  
22 B1 817 -1 B1 818  
23 B1 582 -7 B1 589  
24 B1 103 -255 B1 358  
25 B2 3135 35 B2 3100  
26 B2 3060 -20 B2 3080  
27 B2 3041 -9 B2 3050  
28 B2 3038 -12 B2 3050  
29 B2 1625 13 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1324 -31 B2 1355  
32 B2 1251 -29 B2 1280  
33 B2 1167 19 B2 1148  
34 B2 927 -23 B2 950  
35 B2 661 182 B2 479  
36 B2 336 93 B2 243  
The calculated vibrational frequencies were scaled by 0.9646

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.