CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-251.247162
Energy at 298.15K	-251.261607
Nuclear repulsion energy	258.793720

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3393	0.24
2	A'	3105	2963	83.35
3	A'	3092	2950	6.65
4	A'	3087	2946	59.36
5	A'	3052	2912	14.32
6	A'	3035	2895	29.79
7	A'	2949	2814	134.84
8	A'	1534	1463	2.17
9	A'	1516	1446	4.71
10	A'	1505	1436	6.26
11	A'	1456	1389	2.94
12	A'	1407	1343	0.15
13	A'	1336	1274	1.01
14	A'	1308	1247	2.59
15	A'	1190	1136	6.05
16	A'	1083	1033	8.80
17	A'	1071	1022	4.61
18	A'	928	886	1.96
19	A'	890	849	21.48
20	A'	842	804	1.21
21	A'	806	769	66.57
22	A'	551	525	15.79
23	A'	428	409	6.71
24	A'	410	391	1.12
25	A'	250	239	1.89
26	A"	3099	2957	11.96
27	A"	3090	2948	83.57
28	A"	3052	2912	31.77
29	A"	2945	2810	23.26
30	A"	1523	1453	0.30
31	A"	1504	1435	0.04
32	A"	1494	1425	3.46
33	A"	1412	1347	0.10
34	A"	1389	1325	24.49
35	A"	1370	1307	7.99
36	A"	1313	1253	1.69
37	A"	1203	1147	8.36
38	A"	1186	1132	4.60
39	A"	1172	1118	6.56
40	A"	1085	1035	2.51
41	A"	990	945	0.33
42	A"	901	859	0.06
43	A"	829	791	0.43
44	A"	442	422	0.79
45	A"	252	240	0.35

Unscaled Zero Point Vibrational Energy (zpe) 35317.7 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 33696.6 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/6-311G**

A	B	C
0.15102	0.14770	0.08480

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.328	0.000
H2	0.582	2.424	0.000
H3	1.712	1.065	0.000
C4	-0.013	0.750	1.263
C5	-0.013	0.750	-1.263
C6	-0.013	-0.781	-1.209
C7	-0.013	-0.781	1.209
N8	-0.716	-1.223	0.000
H9	-0.765	-2.237	0.000
H10	0.514	1.092	2.163
H11	0.514	1.092	-2.163
H12	-1.054	1.094	1.329
H13	-1.054	1.094	-1.329
H14	1.036	-1.139	-1.237
H15	1.036	-1.139	1.237
H16	-0.530	-1.193	-2.083
H17	-0.530	-1.193	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0974	1.1007	1.5360	1.5360	2.5177	2.5177	2.8905	3.8330	2.1796	2.1796	2.1679	2.1679	2.7878	2.7878	3.4744	3.4744
H2	1.0974		1.7675	2.1796	2.1796	3.4762	3.4762	3.8708	4.8514	2.5409	2.5409	2.4919	2.4919	3.7987	3.7987	4.3193	4.3193
H3	1.1007	1.7675		2.1605	2.1605	2.8001	2.8001	3.3355	4.1270	2.4726	2.4726	3.0682	3.0682	2.6159	2.6159	3.8028	3.8028
C4	1.5360	2.1796	2.1605		2.5252	2.9067	1.5315	2.4454	3.3286	1.0978	3.4826	1.0981	2.8139	3.3038	2.1605	3.9034	2.1712
C5	1.5360	2.1796	2.1605	2.5252		1.5315	2.9067	2.4454	3.3286	3.4826	1.0978	2.8139	1.0981	2.1605	3.3038	2.1712	3.9034
C6	2.5177	3.4762	2.8001	2.9067	1.5315		2.4170	1.4663	2.0361	3.8925	2.1671	3.3222	2.1477	1.1086	2.6849	1.0966	3.3577
C7	2.5177	3.4762	2.8001	1.5315	2.9067	2.4170		1.4663	2.0361	2.1671	3.8925	2.1477	3.3222	2.6849	1.1086	3.3577	1.0966
N8	2.8905	3.8708	3.3355	2.4454	2.4454	1.4663	1.4663		1.0151	3.3985	3.3985	2.6924	2.6924	2.1459	2.1459	2.0919	2.0919
H9	3.8330	4.8514	4.1270	3.3286	3.3286	2.0361	2.0361	1.0151		4.1708	4.1708	3.5980	3.5980	2.4448	2.4448	2.3423	2.3423
H10	2.1796	2.5409	2.4726	1.0978	3.4826	3.8925	2.1671	3.3985	4.1708		4.3258	1.7753	3.8275	4.1000	2.4715	4.9337	2.5132
H11	2.1796	2.5409	2.4726	3.4826	1.0978	2.1671	3.8925	3.3985	4.1708	4.3258		3.8275	1.7753	2.4715	4.1000	2.5132	4.9337
H12	2.1679	2.4919	3.0682	1.0981	2.8139	3.3222	2.1477	2.6924	3.5980	1.7753	3.8275		2.6581	3.9921	3.0595	4.1411	2.4642
H13	2.1679	2.4919	3.0682	2.8139	1.0981	2.1477	3.3222	2.6924	3.5980	3.8275	1.7753	2.6581		3.0595	3.9921	2.4642	4.1411
H14	2.7878	3.7987	2.6159	3.3038	2.1605	1.1086	2.6849	2.1459	2.4448	4.1000	2.4715	3.9921	3.0595		2.4739	1.7807	3.6714
H15	2.7878	3.7987	2.6159	2.1605	3.3038	2.6849	1.1086	2.1459	2.4448	2.4715	4.1000	3.0595	3.9921	2.4739		3.6714	1.7807
H16	3.4744	4.3193	3.8028	3.9034	2.1712	1.0966	3.3577	2.0919	2.3423	4.9337	2.5132	4.1411	2.4642	1.7807	3.6714		4.1669
H17	3.4744	4.3193	3.8028	2.1712	3.9034	3.3577	1.0966	2.0919	2.3423	2.5132	4.9337	2.4642	4.1411	3.6714	1.7807	4.1669

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.326	C1	C4	H10	110.591
C1	C4	H12	109.656	C1	C5	C6	110.326
C1	C5	H11	110.591	C1	C5	H13	109.656
H2	C1	H3	107.056	H2	C1	C4	110.624
H2	C1	C5	110.624	H3	C1	C4	108.932
H3	C1	C5	108.932	C4	C1	C5	110.577
C4	C7	N8	109.299	C4	C7	H15	108.785
C4	C7	H17	110.315	C5	C6	N8	109.299
C5	C6	H14	108.785	C5	C6	H16	110.315
C6	C5	H11	109.922	C6	C5	H13	108.391
C6	N8	C7	111.016	C6	N8	H9	108.922
C7	C4	H10	109.922	C7	C4	H12	108.391
C7	N8	H9	108.922	N8	C6	H14	112.156
N8	C6	H16	108.565	N8	C7	H15	112.156
N8	C7	H17	108.565	H10	C4	H12	107.892
H11	C5	H13	107.892	H14	C6	H16	107.708
H15	C7	H17	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: QCISD/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₅H₁₁N (Piperidine)