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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3117 20 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3031 1 A1 3030  
4 A1 3020 5 A1 3015  
5 A1 1618 -4 A1 1622  
6 A1 1537 -33 A1 1570  
7 A1 1375 -17 A1 1392  
8 A1 1292 -22 A1 1314  
9 A1 1236 54 A1 1182  
10 A1 1059 -24 A1 1083  
11 A1 860 -276 A1 1136  
12 A1 376 -17 A1 393  
13 A1 162 -5 A1 167  
14 A2 948 -30 A2 978  
15 A2 862 -58 A2 920  
16 A2 834 -49 A2 883  
17 A2 663 -46 A2 709  
18 A2 294 -37 A2 331  
19 A2 114 -150 A2 264  
20 B1 955 -35 B1 990  
21 B1 837 -73 B1 910  
22 B1 776 -42 B1 818  
23 B1 556 -33 B1 589  
24 B1 87 -271 B1 358  
25 B2 3116 16 B2 3100  
26 B2 3041 -39 B2 3080  
27 B2 3020 -30 B2 3050  
28 B2 3011 -39 B2 3050  
29 B2 1595 -17 B2 1612  
30 B2 1429 -23 B2 1452  
31 B2 1326 -29 B2 1355  
32 B2 1253 -27 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 927 -23 B2 950  
35 B2 654 175 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9503

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.