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

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

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3152 55 A1 3097  
2 A1 3083 68 A1 3015  
3 A1 3070 40 A1 3030  
4 A1 3058 43 A1 3015  
5 A1 1606 -16 A1 1622  
6 A1 1552 -18 A1 1570  
7 A1 1383 -9 A1 1392  
8 A1 1296 -18 A1 1314  
9 A1 1244 62 A1 1182  
10 A1 1066 -17 A1 1083  
11 A1 870 -266 A1 1136  
12 A1 385 -8 A1 393  
13 A1 156 -11 A1 167  
14 A2 1013 35 A2 978  
15 A2 970 50 A2 920  
16 A2 902 19 A2 883  
17 A2 708 -1 A2 709  
18 A2 328 -3 A2 331  
19 A2 185 -79 A2 264  
20 B1 988 -2 B1 990  
21 B1 904 -6 B1 910  
22 B1 823 5 B1 818  
23 B1 586 -3 B1 589  
24 B1 110 -248 B1 358  
25 B2 3151 51 B2 3100  
26 B2 3071 -9 B2 3080  
27 B2 3059 9 B2 3050  
28 B2 3051 1 B2 3050  
29 B2 1606 -6 B2 1612  
30 B2 1441 -11 B2 1452  
31 B2 1339 -16 B2 1355  
32 B2 1269 -11 B2 1280  
33 B2 1175 27 B2 1148  
34 B2 938 -12 B2 950  
35 B2 669 190 B2 479  
36 B2 346 103 B2 243  
The calculated vibrational frequencies were scaled by 0.9981

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.