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

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

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3095 -2 A1 3097  
2 A1 3038 23 A1 3015  
3 A1 3019 -11 A1 3030  
4 A1 3012 -3 A1 3015  
5 A1 1666 44 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1390 -2 A1 1392  
8 A1 1302 -12 A1 1314  
9 A1 1246 64 A1 1182  
10 A1 1063 -20 A1 1083  
11 A1 859 -277 A1 1136  
12 A1 376 -17 A1 393  
13 A1 163 -4 A1 167  
14 A2 962 -16 A2 978  
15 A2 898 -22 A2 920  
16 A2 865 -18 A2 883  
17 A2 673 -36 A2 709  
18 A2 307 -24 A2 331  
19 A2 118 -146 A2 264  
20 B1 962 -28 B1 990  
21 B1 867 -43 B1 910  
22 B1 787 -31 B1 818  
23 B1 561 -28 B1 589  
24 B1 86 -272 B1 358  
25 B2 3094 -6 B2 3100  
26 B2 3025 -55 B2 3080  
27 B2 3011 -39 B2 3050  
28 B2 3000 -50 B2 3050  
29 B2 1635 23 B2 1612  
30 B2 1438 -14 B2 1452  
31 B2 1341 -14 B2 1355  
32 B2 1263 -17 B2 1280  
33 B2 1170 22 B2 1148  
34 B2 927 -23 B2 950  
35 B2 655 176 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9386

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.