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

Compare vibrational frequencies in CCCBDB for C5H11N (Piperidine)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3235 -106 A' 3341  
2 A' 3045 98 A' 2947  
3 A' 3037 106 A' 2931  
4 A' 3035 118 A' 2917  
5 A' 2947 55 A' 2892  
6 A' 2943 93 A' 2850  
7 A' 2940 210 A' 2730  
8 A' 1503 27 A' 1476  
9 A' 1486 34 A' 1452  
10 A' 1477 33 A' 1444  
11 A' 1380 -6 A' 1386  
12 A' 1367 2 A' 1365  
13 A' 1266 -80 A' 1346  
14 A' 1234 -32 A' 1266  
15 A' 1160 -4 A' 1164  
16 A' 1006 -29 A' 1035  
17 A' 964 -42 A' 1006  
18 A' 914 8 A' 906  
19 A' 839 -14 A' 853  
20 A' 791 -31 A' 822  
21 A' 768 25 A' 743  
22 A' 516 -30 A' 546  
23 A' 407 -25 A' 432  
24 A' 331 -73 A' 404  
25 A' 210 -36 A' 246  
26 A" 3040 100 A" 2940  
27 A" 3034 132 A" 2902  
28 A" 2943 93 A" 2850  
29 A" 2938 135 A" 2803  
30 A" 1491 23 A" 1468  
31 A" 1475 15 A" 1460  
32 A" 1461 25 A" 1436  
33 A" 1386 54 A" 1332  
34 A" 1354 36 A" 1318  
35 A" 1309 24 A" 1285  
36 A" 1243 -15 A" 1258  
37 A" 1168 -23 A" 1191  
38 A" 1113 -33 A" 1146  
39 A" 1072 -43 A" 1115  
40 A" 1028 -24 A" 1052  
41 A" 911 -53 A" 964  
42 A" 855 -19 A" 874  
43 A" 779 -31 A" 810  
44 A" 416 -29 A" 445  
45 A" 201 -53 A" 254  
The calculated vibrational frequencies were scaled by 0.8165

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.