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

Compare vibrational frequencies in CCCBDB for C5H11N (Piperidine)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3122 -219 A' 3341  
2 A' 3091 144 A' 2947  
3 A' 3080 149 A' 2931  
4 A' 3074 157 A' 2917  
5 A' 2989 97 A' 2892  
6 A' 2982 132 A' 2850  
7 A' 2976 246 A' 2730  
8 A' 1495 19 A' 1476  
9 A' 1481 29 A' 1452  
10 A' 1462 18 A' 1444  
11 A' 1342 -44 A' 1386  
12 A' 1331 -34 A' 1365  
13 A' 1270 -76 A' 1346  
14 A' 1225 -41 A' 1266  
15 A' 1163 -1 A' 1164  
16 A' 1006 -29 A' 1035  
17 A' 958 -48 A' 1006  
18 A' 935 29 A' 906  
19 A' 818 -35 A' 853  
20 A' 794 -28 A' 822  
21 A' 726 -17 A' 743  
22 A' 507 -39 A' 546  
23 A' 408 -24 A' 432  
24 A' 333 -71 A' 404  
25 A' 215 -31 A' 246  
26 A" 3083 143 A" 2940  
27 A" 3074 172 A" 2902  
28 A" 2982 132 A" 2850  
29 A" 2975 172 A" 2803  
30 A" 1480 12 A" 1468  
31 A" 1463 3 A" 1460  
32 A" 1423 -13 A" 1436  
33 A" 1348 16 A" 1332  
34 A" 1324 6 A" 1318  
35 A" 1285 -0 A" 1285  
36 A" 1244 -14 A" 1258  
37 A" 1145 -46 A" 1191  
38 A" 1067 -79 A" 1146  
39 A" 1054 -61 A" 1115  
40 A" 1019 -33 A" 1052  
41 A" 902 -62 A" 964  
42 A" 844 -30 A" 874  
43 A" 770 -40 A" 810  
44 A" 413 -32 A" 445  
45 A" 200 -54 A" 254  
The calculated vibrational frequencies were scaled by 0.9136

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.