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

Compare vibrational frequencies in CCCBDB for C5H11N (Piperidine)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3171 -170 A' 3341  
2 A' 3069 122 A' 2947  
3 A' 3062 131 A' 2931  
4 A' 3058 141 A' 2917  
5 A' 2966 74 A' 2892  
6 A' 2962 112 A' 2850  
7 A' 2958 228 A' 2730  
8 A' 1506 30 A' 1476  
9 A' 1491 39 A' 1452  
10 A' 1481 37 A' 1444  
11 A' 1361 -25 A' 1386  
12 A' 1353 -12 A' 1365  
13 A' 1273 -73 A' 1346  
14 A' 1236 -30 A' 1266  
15 A' 1173 9 A' 1164  
16 A' 1012 -23 A' 1035  
17 A' 968 -38 A' 1006  
18 A' 943 37 A' 906  
19 A' 832 -21 A' 853  
20 A' 802 -20 A' 822  
21 A' 761 18 A' 743  
22 A' 512 -34 A' 546  
23 A' 406 -26 A' 432  
24 A' 333 -71 A' 404  
25 A' 212 -34 A' 246  
26 A" 3064 124 A" 2940  
27 A" 3058 156 A" 2902  
28 A" 2963 113 A" 2850  
29 A" 2958 155 A" 2803  
30 A" 1494 26 A" 1468  
31 A" 1480 20 A" 1460  
32 A" 1441 5 A" 1436  
33 A" 1369 37 A" 1332  
34 A" 1340 22 A" 1318  
35 A" 1301 16 A" 1285  
36 A" 1248 -10 A" 1258  
37 A" 1160 -31 A" 1191  
38 A" 1088 -58 A" 1146  
39 A" 1074 -41 A" 1115  
40 A" 1027 -25 A" 1052  
41 A" 909 -55 A" 964  
42 A" 849 -25 A" 874  
43 A" 777 -33 A" 810  
44 A" 413 -32 A" 445  
45 A" 202 -52 A" 254  
The calculated vibrational frequencies were scaled by 0.8719

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.