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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3130 33 A1 3097  
2 A1 3062 47 A1 3015  
3 A1 3052 22 A1 3030  
4 A1 3044 29 A1 3015  
5 A1 1605 -17 A1 1622  
6 A1 1553 -17 A1 1570  
7 A1 1391 -1 A1 1392  
8 A1 1301 -13 A1 1314  
9 A1 1249 67 A1 1182  
10 A1 1070 -13 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 384 -9 A1 393  
13 A1 157 -10 A1 167  
14 A2 999 21 A2 978  
15 A2 937 17 A2 920  
16 A2 880 -3 A2 883  
17 A2 703 -6 A2 709  
18 A2 318 -13 A2 331  
19 A2 153 -111 A2 264  
20 B1 988 -2 B1 990  
21 B1 883 -27 B1 910  
22 B1 815 -3 B1 818  
23 B1 584 -5 B1 589  
24 B1 103 -255 B1 358  
25 B2 3129 29 B2 3100  
26 B2 3049 -31 B2 3080  
27 B2 3044 -6 B2 3050  
28 B2 3030 -20 B2 3050  
29 B2 1607 -5 B2 1612  
30 B2 1446 -6 B2 1452  
31 B2 1350 -5 B2 1355  
32 B2 1271 -9 B2 1280  
33 B2 1178 30 B2 1148  
34 B2 939 -11 B2 950  
35 B2 671 192 B2 479  
36 B2 344 101 B2 243  
The calculated vibrational frequencies were scaled by 0.9961

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.