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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3100 3 A1 3097  
2 A1 3037 22 A1 3015  
3 A1 3015 -15 A1 3030  
4 A1 3010 -5 A1 3015  
5 A1 1599 -23 A1 1622  
6 A1 1542 -28 A1 1570  
7 A1 1422 30 A1 1392  
8 A1 1336 22 A1 1314  
9 A1 1272 90 A1 1182  
10 A1 1089 6 A1 1083  
11 A1 843 -293 A1 1136  
12 A1 387 -6 A1 393  
13 A1 167 0 A1 167  
14 A2 977 -1 A2 978  
15 A2 913 -7 A2 920  
16 A2 894 11 A2 883  
17 A2 685 -24 A2 709  
18 A2 310 -21 A2 331  
19 A2 119 -145 A2 264  
20 B1 980 -10 B1 990  
21 B1 895 -15 B1 910  
22 B1 791 -27 B1 818  
23 B1 563 -26 B1 589  
24 B1 85 -273 B1 358  
25 B2 3100 -0 B2 3100  
26 B2 3023 -57 B2 3080  
27 B2 3012 -38 B2 3050  
28 B2 2988 -62 B2 3050  
29 B2 1586 -26 B2 1612  
30 B2 1471 19 B2 1452  
31 B2 1378 23 B2 1355  
32 B2 1298 18 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 937 -13 B2 950  
35 B2 672 193 B2 479  
36 B2 348 105 B2 243  
The calculated vibrational frequencies were scaled by 0.9513

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.