All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-251.067883
Energy at 298.15K	-251.082313
Nuclear repulsion energy	258.295419

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3473	3308	2.14
2	A'	3107	2959	68.69
3	A'	3096	2949	45.19
4	A'	3090	2942	40.09
5	A'	3052	2907	42.52
6	A'	3043	2898	22.19
7	A'	3040	2895	24.35
8	A'	1557	1483	2.21
9	A'	1543	1469	10.75
10	A'	1538	1465	1.66
11	A'	1435	1367	5.23
12	A'	1425	1357	0.47
13	A'	1371	1306	0.51
14	A'	1316	1253	10.05
15	A'	1233	1174	4.48
16	A'	1081	1030	0.78
17	A'	1047	997	9.73
18	A'	956	910	25.03
19	A'	891	848	38.05
20	A'	844	804	3.78
21	A'	814	776	80.97
22	A'	568	541	2.01
23	A'	444	423	1.01
24	A'	404	385	5.82
25	A'	249	237	4.73
26	A"	3105	2956	30.64
27	A"	3088	2941	67.28
28	A"	3048	2903	14.93
29	A"	3038	2893	25.58
30	A"	1541	1467	4.24
31	A"	1538	1464	3.64
32	A"	1521	1448	7.72
33	A"	1425	1357	0.37
34	A"	1412	1345	2.16
35	A"	1384	1318	1.32
36	A"	1330	1266	0.76
37	A"	1250	1190	11.98
38	A"	1173	1117	15.12
39	A"	1145	1091	1.73
40	A"	1095	1043	3.44
41	A"	975	928	4.84
42	A"	904	861	0.00
43	A"	830	790	0.08
44	A"	461	439	0.95
45	A"	246	235	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35561.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 33864.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*

A	B	C
0.14984	0.14629	0.08444

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	1.323	0.000
H2	0.586	2.420	0.000
H3	1.718	1.066	0.000
C4	-0.008	0.745	1.261
C5	-0.008	0.745	-1.261
C6	-0.008	-0.789	-1.214
C7	-0.008	-0.789	1.214
N8	-0.616	-1.350	0.000
H9	-1.611	-1.112	0.000
H10	0.510	1.098	2.165
H11	0.510	1.098	-2.165
H12	-1.048	1.102	1.330
H13	-1.048	1.102	-1.330
H14	1.030	-1.156	-1.257
H15	1.030	-1.156	1.257
H16	-0.530	-1.208	-2.084
H17	-0.530	-1.208	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0990	1.1019	1.5335	1.5335	2.5219	2.5219	2.9562	3.3207	2.1811	2.1811	2.1654	2.1654	2.8057	2.8057	3.4831	3.4831
H2	1.0990		1.7650	2.1791	2.1791	3.4817	3.4817	3.9573	4.1599	2.5382	2.5382	2.4852	2.4852	3.8166	3.8166	4.3302	4.3302
H3	1.1019	1.7650		2.1611	2.1611	2.8092	2.8092	3.3597	3.9786	2.4795	2.4795	3.0693	3.0693	2.6443	2.6443	3.8167	3.8167
C4	1.5335	2.1791	2.1611		2.5216	2.9111	1.5343	2.5197	2.7587	1.1001	3.4827	1.1021	2.8147	3.3209	2.1654	3.9083	2.1825
C5	1.5335	2.1791	2.1611	2.5216		1.5343	2.9111	2.5197	2.7587	3.4827	1.1001	2.8147	1.1021	2.1654	3.3209	2.1825	3.9083
C6	2.5219	3.4817	2.8092	2.9111	1.5343		2.4273	1.4692	2.0370	3.9041	2.1752	3.3358	2.1610	1.1011	2.7046	1.0983	3.3652
C7	2.5219	3.4817	2.8092	1.5343	2.9111	2.4273		1.4692	2.0370	2.1752	3.9041	2.1610	3.3358	2.7046	1.1011	3.3652	1.0983
N8	2.9562	3.9573	3.3597	2.5197	2.5197	1.4692	1.4692		1.0230	3.4565	3.4565	2.8227	2.8227	2.0801	2.0801	2.0910	2.0910
H9	3.3207	4.1599	3.9786	2.7587	2.7587	2.0370	2.0370	1.0230		3.7511	3.7511	2.6436	2.6436	2.9251	2.9251	2.3501	2.3501
H10	2.1811	2.5382	2.4795	1.1001	3.4827	3.9041	2.1752	3.4565	3.7511		4.3302	1.7676	3.8267	4.1304	2.4846	4.9450	2.5303
H11	2.1811	2.5382	2.4795	3.4827	1.1001	2.1752	3.9041	3.4565	3.7511	4.3302		3.8267	1.7676	2.4846	4.1304	2.5303	4.9450
H12	2.1654	2.4852	3.0693	1.1021	2.8147	3.3358	2.1610	2.8227	2.6436	1.7676	3.8267		2.6603	4.0134	3.0690	4.1546	2.4842
H13	2.1654	2.4852	3.0693	2.8147	1.1021	2.1610	3.3358	2.8227	2.6436	3.8267	1.7676	2.6603		3.0690	4.0134	2.4842	4.1546
H14	2.8057	3.8166	2.6443	3.3209	2.1654	1.1011	2.7046	2.0801	2.9251	4.1304	2.4846	4.0134	3.0690		2.5142	1.7658	3.6877
H15	2.8057	3.8166	2.6443	2.1654	3.3209	2.7046	1.1011	2.0801	2.9251	2.4846	4.1304	3.0690	4.0134	2.5142		3.6877	1.7658
H16	3.4831	4.3302	3.8167	3.9083	2.1825	1.0983	3.3652	2.0910	2.3501	4.9450	2.5303	4.1546	2.4842	1.7658	3.6877		4.1686
H17	3.4831	4.3302	3.8167	2.1825	3.9083	3.3652	1.0983	2.0910	2.3501	2.5303	4.9450	2.4842	4.1546	3.6877	1.7658	4.1686

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.580		C1	C4	H10	110.752
C1	C4	H12	109.404		C1	C5	C6	110.580
C1	C5	H11	110.752		C1	C5	H13	109.404
H2	C1	H3	106.635		H2	C1	C4	110.662
H2	C1	C5	110.662		H3	C1	C4	109.083
H3	C1	C5	109.083		C4	C1	C5	110.610
C4	C7	N8	114.035		C4	C7	H15	109.400
C4	C7	H17	110.914		C5	C6	N8	114.035
C5	C6	H14	109.400		C5	C6	H16	110.914
C6	C5	H11	110.232		C6	C5	H13	109.007
C6	N8	C7	111.391		C6	N8	H9	108.309
C7	C4	H10	110.232		C7	C4	H12	109.007
C7	N8	H9	108.309		N8	C6	H14	107.183
N8	C6	H16	108.187		N8	C7	H15	107.183
N8	C7	H17	108.187		H10	C4	H12	106.773
H11	C5	H13	106.773		H14	C6	H16	106.812
H15	C7	H17	106.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability