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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 3111 14 A1 3097  
2 A1 3048 33 A1 3015  
3 A1 3025 -5 A1 3030  
4 A1 3020 5 A1 3015  
5 A1 1604 -18 A1 1622  
6 A1 1547 -23 A1 1570  
7 A1 1427 35 A1 1392  
8 A1 1340 26 A1 1314  
9 A1 1276 94 A1 1182  
10 A1 1092 9 A1 1083  
11 A1 845 -291 A1 1136  
12 A1 389 -4 A1 393  
13 A1 168 1 A1 167  
14 A2 980 2 A2 978  
15 A2 916 -4 A2 920  
16 A2 897 14 A2 883  
17 A2 687 -22 A2 709  
18 A2 311 -20 A2 331  
19 A2 120 -144 A2 264  
20 B1 983 -7 B1 990  
21 B1 898 -12 B1 910  
22 B1 794 -24 B1 818  
23 B1 564 -25 B1 589  
24 B1 86 -272 B1 358  
25 B2 3110 10 B2 3100  
26 B2 3033 -47 B2 3080  
27 B2 3022 -28 B2 3050  
28 B2 2998 -52 B2 3050  
29 B2 1591 -21 B2 1612  
30 B2 1476 24 B2 1452  
31 B2 1382 27 B2 1355  
32 B2 1302 22 B2 1280  
33 B2 1176 28 B2 1148  
34 B2 940 -10 B2 950  
35 B2 674 195 B2 479  
36 B2 349 106 B2 243  
The calculated vibrational frequencies were scaled by 0.9545

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.