CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'
1	2	no	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-251.002977
Energy at 298.15K	-251.017476
HF Energy	-250.187264
Nuclear repulsion energy	259.534630

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3325	0.30
2	A'	3162	2981	58.99
3	A'	3141	2962	22.71
4	A'	3139	2960	29.91
5	A'	3101	2924	12.73
6	A'	3084	2909	25.08
7	A'	2991	2820	117.19
8	A'	1572	1483	2.85
9	A'	1555	1466	5.89
10	A'	1546	1458	7.11
11	A'	1470	1386	3.85
12	A'	1425	1344	0.02
13	A'	1349	1272	0.14
14	A'	1325	1250	3.27
15	A'	1210	1141	6.18
16	A'	1099	1036	9.19
17	A'	1084	1022	6.40
18	A'	945	891	3.82
19	A'	906	854	17.31
20	A'	858	809	2.01
21	A'	815	769	78.17
22	A'	562	530	19.45
23	A'	438	413	7.83
24	A'	420	396	1.34
25	A'	258	243	1.72
26	A"	3157	2977	9.41
27	A"	3139	2960	62.29
28	A"	3101	2925	29.35
29	A"	2989	2819	22.75
30	A"	1560	1471	0.19
31	A"	1537	1450	1.75
32	A"	1514	1428	3.30
33	A"	1428	1347	0.21
34	A"	1403	1323	18.26
35	A"	1386	1307	15.41
36	A"	1331	1255	2.31
37	A"	1218	1148	7.32
38	A"	1201	1132	6.94
39	A"	1183	1116	6.71
40	A"	1104	1041	2.93
41	A"	1011	953	0.91
42	A"	918	865	0.23
43	A"	846	798	0.26
44	A"	456	430	0.95
45	A"	262	247	0.56

Unscaled Zero Point Vibrational Energy (zpe) 35861.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33817.5 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 MP2/6-31G*

A	B	C
0.15177	0.14887	0.08541

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	1.320	0.000
H2	0.636	2.416	0.000
H3	1.718	1.017	0.000
C4	-0.014	0.750	1.253
C5	-0.014	0.750	-1.253
C6	-0.014	-0.774	-1.206
C7	-0.014	-0.774	1.206
N8	-0.727	-1.222	0.000
H9	-0.753	-2.242	0.000
H10	0.482	1.095	2.168
H11	0.482	1.095	-2.168
H12	-1.055	1.090	1.284
H13	-1.055	1.090	-1.284
H14	1.031	-1.132	-1.236
H15	1.031	-1.132	1.236
H16	-0.535	-1.185	-2.077
H17	-0.535	-1.185	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0967	1.5346	1.5346	2.5100	2.5100	2.8979	3.8331	2.1877	2.1877	2.1574	2.1574	2.7704	2.7704	3.4681	3.4681
H2	1.0959		1.7682	2.1834	2.1834	3.4716	3.4716	3.8848	4.8600	2.5434	2.5434	2.5030	2.5030	3.7775	3.7775	4.3187	4.3187
H3	1.0967	1.7682		2.1546	2.1546	2.7682	2.7682	3.3153	4.0894	2.4974	2.4974	3.0562	3.0562	2.5724	2.5724	3.7735	3.7735
C4	1.5346	2.1834	2.1546		2.5057	2.8926	1.5249	2.4427	3.3263	1.0972	3.4743	1.0947	2.7625	3.2906	2.1531	3.8862	2.1668
C5	1.5346	2.1834	2.1546	2.5057		1.5249	2.8926	2.4427	3.3263	3.4743	1.0972	2.7625	1.0947	2.1531	3.2906	2.1668	3.8862
C6	2.5100	3.4716	2.7682	2.8926	1.5249		2.4111	1.4702	2.0376	3.8892	2.1608	3.2790	2.1358	1.1056	2.6797	1.0950	3.3486
C7	2.5100	3.4716	2.7682	1.5249	2.8926	2.4111		1.4702	2.0376	2.1608	3.8892	2.1358	3.2790	2.6797	1.1056	3.3486	1.0950
N8	2.8979	3.8848	3.3153	2.4427	2.4427	1.4702	1.4702		1.0197	3.3962	3.3962	2.6645	2.6645	2.1505	2.1505	2.0858	2.0858
H9	3.8331	4.8600	4.0894	3.3263	3.3263	2.0376	2.0376	1.0197		4.1668	4.1668	3.5827	3.5827	2.4371	2.4371	2.3401	2.3401
H10	2.1877	2.5434	2.4974	1.0972	3.4743	3.8892	2.1608	3.3962	4.1668		4.3369	1.7728	3.7785	4.1051	2.4768	4.9251	2.4988
H11	2.1877	2.5434	2.4974	3.4743	1.0972	2.1608	3.8892	3.3962	4.1668	4.3369		3.7785	1.7728	2.4768	4.1051	2.4988	4.9251
H12	2.1574	2.5030	3.0562	1.0947	2.7625	3.2790	2.1358	2.6645	3.5827	1.7728	3.7785		2.5673	3.9538	3.0477	4.0910	2.4644
H13	2.1574	2.5030	3.0562	2.7625	1.0947	2.1358	3.2790	2.6645	3.5827	3.7785	1.7728	2.5673		3.0477	3.9538	2.4644	4.0910
H14	2.7704	3.7775	2.5724	3.2906	2.1531	1.1056	2.6797	2.1505	2.4371	4.1051	2.4768	3.9538	3.0477		2.4711	1.7787	3.6643
H15	2.7704	3.7775	2.5724	2.1531	3.2906	2.6797	1.1056	2.1505	2.4371	2.4768	4.1051	3.0477	3.9538	2.4711		3.6643	1.7787
H16	3.4681	4.3187	3.7735	3.8862	2.1668	1.0950	3.3486	2.0858	2.3401	4.9251	2.4988	4.0910	2.4644	1.7787	3.6643		4.1534
H17	3.4681	4.3187	3.7735	2.1668	3.8862	3.3486	1.0950	2.0858	2.3401	2.4988	4.9251	2.4644	4.0910	3.6643	1.7787	4.1534

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.246	C1	C4	H10	111.374
C1	C4	H12	109.132	C1	C5	C6	110.246
C1	C5	H11	111.374	C1	C5	H13	109.132
H2	C1	H3	107.500	H2	C1	C4	111.112
H2	C1	C5	111.112	H3	C1	C4	108.793
H3	C1	C5	108.793	C4	C1	C5	109.457
C4	C7	N8	109.273	C4	C7	H15	108.828
C4	C7	H17	110.520	C5	C6	N8	109.273
C5	C6	H14	108.828	C5	C6	H16	110.520
C6	C5	H11	109.918	C6	C5	H13	108.114
C6	N8	C7	110.171	C6	N8	H9	108.481
C7	C4	H10	109.918	C7	C4	H12	108.114
C7	N8	H9	108.481	N8	C6	H14	112.444
N8	C6	H16	107.913	N8	C7	H15	112.444
N8	C7	H17	107.913	H10	C4	H12	107.968
H11	C5	H13	107.968	H14	C6	H16	107.857
H15	C7	H17	107.857

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-251.002085
Energy at 298.15K	-251.016540
HF Energy	-250.186078
Nuclear repulsion energy	258.975352

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3303	0.43
2	A'	3152	2973	70.65
3	A'	3144	2965	30.45
4	A'	3134	2956	26.02
5	A'	3089	2913	36.82
6	A'	3084	2909	20.22
7	A'	3081	2905	23.28
8	A'	1565	1476	2.67
9	A'	1550	1462	12.49
10	A'	1546	1457	1.56
11	A'	1436	1354	4.19
12	A'	1426	1344	0.82
13	A'	1376	1298	0.27
14	A'	1321	1245	10.26
15	A'	1235	1164	4.33
16	A'	1084	1023	0.62
17	A'	1050	990	9.03
18	A'	960	905	21.81
19	A'	893	843	39.86
20	A'	849	801	2.09
21	A'	813	766	90.46
22	A'	569	536	1.99
23	A'	443	418	1.03
24	A'	410	387	5.87
25	A'	252	238	4.96
26	A"	3150	2971	18.41
27	A"	3135	2956	53.74
28	A"	3087	2911	18.66
29	A"	3079	2904	30.66
30	A"	1544	1456	2.56
31	A"	1544	1456	3.34
32	A"	1516	1429	10.22
33	A"	1425	1344	0.31
34	A"	1413	1332	1.88
35	A"	1385	1306	1.30
36	A"	1336	1260	0.69
37	A"	1253	1181	12.54
38	A"	1174	1107	15.05
39	A"	1148	1083	2.10
40	A"	1102	1039	3.91
41	A"	979	923	5.71
42	A"	910	858	0.02
43	A"	833	786	0.06
44	A"	460	434	0.98
45	A"	250	236	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35844.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33800.9 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 MP2/6-31G*

A	B	C
0.15069	0.14702	0.08494

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	1.313	0.000
H2	0.602	2.408	0.000
H3	1.717	1.043	0.000
C4	-0.009	0.745	1.255
C5	-0.009	0.745	-1.255
C6	-0.009	-0.785	-1.209
C7	-0.009	-0.785	1.209
N8	-0.615	-1.346	0.000
H9	-1.611	-1.117	0.000
H10	0.505	1.097	2.158
H11	0.505	1.097	-2.158
H12	-1.046	1.102	1.316
H13	-1.046	1.102	-1.316
H14	1.026	-1.150	-1.254
H15	1.026	-1.150	1.254
H16	-0.533	-1.200	-2.077
H17	-0.533	-1.200	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0961	1.0986	1.5281	1.5281	2.5101	2.5101	2.9455	3.3208	2.1736	2.1736	2.1590	2.1590	2.7891	2.7891	3.4691	3.4691
H2	1.0961		1.7624	2.1713	2.1713	3.4684	3.4684	3.9462	4.1621	2.5269	2.5269	2.4808	2.4808	3.7963	3.7963	4.3151	4.3151
H3	1.0986	1.7624		2.1550	2.1550	2.7900	2.7900	3.3389	3.9678	2.4753	2.4753	3.0614	3.0614	2.6195	2.6195	3.7962	3.7962
C4	1.5281	2.1713	2.1550		2.5097	2.9000	1.5303	2.5124	2.7580	1.0973	3.4691	1.0987	2.7951	3.3098	2.1590	3.8931	2.1754
C5	1.5281	2.1713	2.1550	2.5097		1.5303	2.9000	2.5124	2.7580	3.4691	1.0973	2.7951	1.0987	2.1590	3.3098	2.1754	3.8931
C6	2.5101	3.4684	2.7900	2.9000	1.5303		2.4179	1.4641	2.0341	3.8910	2.1692	3.3183	2.1558	1.0983	2.6962	1.0955	3.3530
C7	2.5101	3.4684	2.7900	1.5303	2.9000	2.4179		1.4641	2.0341	2.1692	3.8910	2.1558	3.3183	2.6962	1.0983	3.3530	1.0955
N8	2.9455	3.9462	3.3389	2.5124	2.5124	1.4641	1.4641		1.0214	3.4464	3.4464	2.8123	2.8123	2.0744	2.0744	2.0834	2.0834
H9	3.3208	4.1621	3.9678	2.7580	2.7580	2.0341	2.0341	1.0214		3.7464	3.7464	2.6411	2.6411	2.9196	2.9196	2.3409	2.3409
H10	2.1736	2.5269	2.4753	1.0973	3.4691	3.8910	2.1692	3.4464	3.7464		4.3156	1.7654	3.8046	4.1180	2.4771	4.9280	2.5221
H11	2.1736	2.5269	2.4753	3.4691	1.0973	2.1692	3.8910	3.4464	3.7464	4.3156		3.8046	1.7654	2.4771	4.1180	2.5221	4.9280
H12	2.1590	2.4808	3.0614	1.0987	2.7951	3.3183	2.1558	2.8123	2.6411	1.7654	3.8046		2.6319	3.9961	3.0609	4.1318	2.4781
H13	2.1590	2.4808	3.0614	2.7951	1.0987	2.1558	3.3183	2.8123	2.6411	3.8046	1.7654	2.6319		3.0609	3.9961	2.4781	4.1318
H14	2.7891	3.7963	2.6195	3.3098	2.1590	1.0983	2.6962	2.0744	2.9196	4.1180	2.4771	3.9961	3.0609		2.5076	1.7637	3.6777
H15	2.7891	3.7963	2.6195	2.1590	3.3098	2.6962	1.0983	2.0744	2.9196	2.4771	4.1180	3.0609	3.9961	2.5076		3.6777	1.7637
H16	3.4691	4.3151	3.7962	3.8931	2.1754	1.0955	3.3530	2.0834	2.3409	4.9280	2.5221	4.1318	2.4781	1.7637	3.6777		4.1533
H17	3.4691	4.3151	3.7962	2.1754	3.8931	3.3530	1.0955	2.0834	2.3409	2.5221	4.9280	2.4781	4.1318	3.6777	1.7637	4.1533

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.317	C1	C4	H10	110.703
C1	C4	H12	109.466	C1	C5	C6	110.317
C1	C5	H11	110.703	C1	C5	H13	109.466
H2	C1	H3	106.844	H2	C1	C4	110.594
H2	C1	C5	110.594	H3	C1	C4	109.157
H3	C1	C5	109.157	C4	C1	C5	110.407
C4	C7	N8	114.057	C4	C7	H15	109.340
C4	C7	H17	110.798	C5	C6	N8	114.057
C5	C6	H14	109.340	C5	C6	H16	110.798
C6	C5	H11	110.199	C6	C5	H13	109.067
C6	N8	C7	111.328	C6	N8	H9	108.531
C7	C4	H10	110.199	C7	C4	H12	109.067
C7	N8	H9	108.531	N8	C6	H14	107.242
N8	C6	H16	108.100	N8	C7	H15	107.242
N8	C7	H17	108.100	H10	C4	H12	107.014
H11	C5	H13	107.014	H14	C6	H16	107.013
H15	C7	H17	107.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	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: MP2/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)