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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3138 41 A1 3097  
2 A1 3065 50 A1 3015  
3 A1 3055 25 A1 3030  
4 A1 3047 32 A1 3015  
5 A1 1615 -7 A1 1622  
6 A1 1561 -9 A1 1570  
7 A1 1378 -14 A1 1392  
8 A1 1289 -25 A1 1314  
9 A1 1237 55 A1 1182  
10 A1 1062 -21 A1 1083  
11 A1 871 -265 A1 1136  
12 A1 381 -12 A1 393  
13 A1 155 -12 A1 167  
14 A2 993 15 A2 978  
15 A2 934 14 A2 920  
16 A2 881 -2 A2 883  
17 A2 705 -4 A2 709  
18 A2 315 -16 A2 331  
19 A2 155 -109 A2 264  
20 B1 984 -6 B1 990  
21 B1 884 -26 B1 910  
22 B1 814 -4 B1 818  
23 B1 581 -8 B1 589  
24 B1 102 -256 B1 358  
25 B2 3138 38 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3047 -3 B2 3050  
28 B2 3035 -15 B2 3050  
29 B2 1614 2 B2 1612  
30 B2 1432 -20 B2 1452  
31 B2 1335 -20 B2 1355  
32 B2 1255 -25 B2 1280  
33 B2 1176 28 B2 1148  
34 B2 935 -15 B2 950  
35 B2 667 188 B2 479  
36 B2 336 93 B2 243  
The calculated vibrational frequencies were scaled by 0.9931

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.