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

Compare vibrational frequencies in CCCBDB for C5H11N (Piperidine)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3097 -244 A' 3341  
2 A' 3089 142 A' 2947  
3 A' 3077 146 A' 2931  
4 A' 3072 155 A' 2917  
5 A' 2988 96 A' 2892  
6 A' 2981 131 A' 2850  
7 A' 2977 247 A' 2730  
8 A' 1511 35 A' 1476  
9 A' 1498 46 A' 1452  
10 A' 1479 35 A' 1444  
11 A' 1349 -37 A' 1386  
12 A' 1337 -28 A' 1365  
13 A' 1273 -73 A' 1346  
14 A' 1229 -37 A' 1266  
15 A' 1167 3 A' 1164  
16 A' 1000 -35 A' 1035  
17 A' 955 -51 A' 1006  
18 A' 934 28 A' 906  
19 A' 813 -40 A' 853  
20 A' 789 -33 A' 822  
21 A' 710 -33 A' 743  
22 A' 511 -35 A' 546  
23 A' 408 -24 A' 432  
24 A' 330 -74 A' 404  
25 A' 214 -32 A' 246  
26 A" 3082 142 A" 2940  
27 A" 3074 172 A" 2902  
28 A" 2981 131 A" 2850  
29 A" 2976 173 A" 2803  
30 A" 1497 29 A" 1468  
31 A" 1479 19 A" 1460  
32 A" 1429 -7 A" 1436  
33 A" 1352 20 A" 1332  
34 A" 1332 14 A" 1318  
35 A" 1292 7 A" 1285  
36 A" 1248 -10 A" 1258  
37 A" 1146 -45 A" 1191  
38 A" 1074 -72 A" 1146  
39 A" 1034 -81 A" 1115  
40 A" 1003 -49 A" 1052  
41 A" 906 -58 A" 964  
42 A" 831 -43 A" 874  
43 A" 771 -39 A" 810  
44 A" 412 -33 A" 445  
45 A" 197 -57 A" 254  
The calculated vibrational frequencies were scaled by 0.9252

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.