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

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

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3144 47 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3056 26 A1 3030  
4 A1 3051 36 A1 3015  
5 A1 1617 -5 A1 1622  
6 A1 1563 -7 A1 1570  
7 A1 1375 -17 A1 1392  
8 A1 1285 -29 A1 1314  
9 A1 1238 56 A1 1182  
10 A1 1055 -28 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 377 -16 A1 393  
13 A1 155 -12 A1 167  
14 A2 999 21 A2 978  
15 A2 931 11 A2 920  
16 A2 873 -10 A2 883  
17 A2 706 -3 A2 709  
18 A2 316 -15 A2 331  
19 A2 158 -106 A2 264  
20 B1 988 -2 B1 990  
21 B1 875 -35 B1 910  
22 B1 819 1 B1 818  
23 B1 585 -4 B1 589  
24 B1 105 -253 B1 358  
25 B2 3144 44 B2 3100  
26 B2 3057 -24 B2 3080  
27 B2 3050 -0 B2 3050  
28 B2 3036 -14 B2 3050  
29 B2 1615 3 B2 1612  
30 B2 1427 -25 B2 1452  
31 B2 1328 -27 B2 1355  
32 B2 1247 -33 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 931 -19 B2 950  
35 B2 662 183 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9897

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.