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

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

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 12 A1 3097  
2 A1 3047 32 A1 3015  
3 A1 3036 6 A1 3030  
4 A1 3021 6 A1 3015  
5 A1 1631 9 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1377 -15 A1 1392  
8 A1 1289 -25 A1 1314  
9 A1 1233 51 A1 1182  
10 A1 1057 -26 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 378 -15 A1 393  
13 A1 154 -13 A1 167  
14 A2 1000 22 A2 978  
15 A2 949 29 A2 920  
16 A2 899 16 A2 883  
17 A2 709 -0 A2 709  
18 A2 319 -12 A2 331  
19 A2 148 -116 A2 264  
20 B1 989 -1 B1 990  
21 B1 903 -7 B1 910  
22 B1 816 -2 B1 818  
23 B1 581 -8 B1 589  
24 B1 99 -259 B1 358  
25 B2 3109 9 B2 3100  
26 B2 3035 -45 B2 3080  
27 B2 3021 -29 B2 3050  
28 B2 3016 -34 B2 3050  
29 B2 1621 9 B2 1612  
30 B2 1428 -24 B2 1452  
31 B2 1333 -22 B2 1355  
32 B2 1254 -26 B2 1280  
33 B2 1168 20 B2 1148  
34 B2 928 -22 B2 950  
35 B2 662 183 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9616

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.