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=FULL/cc-pVTZ

	hartrees
Energy at 0K	-251.447886
Energy at 298.15K	-251.462373
HF Energy	-250.276536
Nuclear repulsion energy	261.409877

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3387	0.71
2	A'	3135	2976	49.35
3	A'	3128	2970	7.45
4	A'	3124	2966	47.05
5	A'	3086	2930	17.27
6	A'	3066	2911	20.57
7	A'	2968	2818	125.08
8	A'	1529	1452	3.17
9	A'	1512	1435	7.05
10	A'	1502	1426	8.50
11	A'	1436	1364	1.78
12	A'	1394	1324	0.64
13	A'	1338	1270	0.84
14	A'	1306	1240	2.48
15	A'	1184	1125	4.66
16	A'	1088	1033	2.66
17	A'	1071	1017	9.33
18	A'	935	888	1.85
19	A'	890	845	15.82
20	A'	852	809	0.49
21	A'	789	749	75.74
22	A'	546	519	17.66
23	A'	435	413	5.21
24	A'	417	396	1.82
25	A'	254	241	1.33
26	A"	3131	2973	15.99
27	A"	3127	2969	62.67
28	A"	3087	2931	21.63
29	A"	2968	2817	23.69
30	A"	1517	1440	0.01
31	A"	1497	1422	0.10
32	A"	1487	1412	6.29
33	A"	1394	1324	0.02
34	A"	1376	1306	11.73
35	A"	1362	1293	16.32
36	A"	1316	1249	1.78
37	A"	1208	1147	10.78
38	A"	1185	1125	2.51
39	A"	1171	1112	8.63
40	A"	1094	1039	3.15
41	A"	994	944	0.65
42	A"	912	866	0.38
43	A"	830	788	0.32
44	A"	449	426	0.71
45	A"	260	247	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35458.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33663.9 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=FULL/cc-pVTZ

A	B	C
0.15398	0.15092	0.08664

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.306	0.000
H2	0.592	2.391	0.000
H3	1.699	1.035	0.000
C4	-0.014	0.742	1.247
C5	-0.014	0.742	-1.247
C6	-0.014	-0.771	-1.199
C7	-0.014	-0.771	1.199
N8	-0.704	-1.209	0.000
H9	-0.784	-2.215	0.000
H10	0.505	1.083	2.139
H11	0.505	1.083	-2.139
H12	-1.044	1.087	1.306
H13	-1.044	1.087	-1.306
H14	1.025	-1.123	-1.240
H15	1.025	-1.123	1.240
H16	-0.534	-1.172	-2.063
H17	-0.534	-1.172	2.063

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0863	1.0898	1.5188	1.5188	2.4868	2.4868	2.8532	3.7995	2.1551	2.1551	2.1455	2.1455	2.7537	2.7537	3.4334	3.4334
H2	1.0863		1.7510	2.1547	2.1547	3.4356	3.4356	3.8262	4.8072	2.5091	2.5091	2.4668	2.4668	3.7515	3.7515	4.2691	4.2691
H3	1.0898	1.7510		2.1394	2.1394	2.7627	2.7627	3.2872	4.0896	2.4498	2.4498	3.0388	3.0388	2.5779	2.5779	3.7570	3.7570
C4	1.5188	2.1547	2.1394		2.4947	2.8763	1.5138	2.4162	3.3005	1.0868	3.4429	1.0876	2.7748	3.2781	2.1354	3.8597	2.1452
C5	1.5188	2.1547	2.1394	2.4947		1.5138	2.8763	2.4162	3.3005	3.4429	1.0868	2.7748	1.0876	2.1354	3.2781	2.1452	3.8597
C6	2.4868	3.4356	2.7627	2.8763	1.5138		2.3977	1.4505	2.0285	3.8530	2.1421	3.2842	2.1266	1.0986	2.6745	1.0857	3.3278
C7	2.4868	3.4356	2.7627	1.5138	2.8763	2.3977		1.4505	2.0285	2.1421	3.8530	2.1266	3.2842	2.6745	1.0986	3.3278	1.0857
N8	2.8532	3.8262	3.2872	2.4162	2.4162	1.4505	1.4505		1.0091	3.3597	3.3597	2.6632	2.6632	2.1293	2.1293	2.0707	2.0707
H9	3.7995	4.8072	4.0896	3.3005	3.3005	2.0285	2.0285	1.0091		4.1365	4.1365	3.5602	3.5602	2.4503	2.4503	2.3253	2.3253
H10	2.1551	2.5091	2.4498	1.0868	3.4429	3.8530	2.1421	3.3597	4.1365		4.2779	1.7595	3.7777	4.0682	2.4376	4.8811	2.4841
H11	2.1551	2.5091	2.4498	3.4429	1.0868	2.1421	3.8530	3.3597	4.1365	4.2779		3.7777	1.7595	2.4376	4.0682	2.4841	4.8811
H12	2.1455	2.4668	3.0388	1.0876	2.7748	3.2842	2.1266	2.6632	3.5602	1.7595	3.7777		2.6123	3.9558	3.0283	4.0888	2.4368
H13	2.1455	2.4668	3.0388	2.7748	1.0876	2.1266	3.2842	2.6632	3.5602	3.7777	1.7595	2.6123		3.0283	3.9558	2.4368	4.0888
H14	2.7537	3.7515	2.5779	3.2781	2.1354	1.0986	2.6745	2.1293	2.4503	4.0682	2.4376	3.9558	3.0283		2.4798	1.7642	3.6533
H15	2.7537	3.7515	2.5779	2.1354	3.2781	2.6745	1.0986	2.1293	2.4503	2.4376	4.0682	3.0283	3.9558	2.4798		3.6533	1.7642
H16	3.4334	4.2691	3.7570	3.8597	2.1452	1.0857	3.3278	2.0707	2.3253	4.8811	2.4841	4.0888	2.4368	1.7642	3.6533		4.1269
H17	3.4334	4.2691	3.7570	2.1452	3.8597	3.3278	1.0857	2.0707	2.3253	2.4841	4.8811	2.4368	4.0888	3.6533	1.7642	4.1269

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.169	C1	C4	H10	110.506
C1	C4	H12	109.698	C1	C5	C6	110.169
C1	C5	H11	110.506	C1	C5	H13	109.698
H2	C1	H3	107.152	H2	C1	C4	110.504
H2	C1	C5	110.504	H3	C1	C4	109.089
H3	C1	C5	109.089	C4	C1	C5	110.423
C4	C7	N8	109.174	C4	C7	H15	108.606
C4	C7	H17	110.136	C5	C6	N8	109.174
C5	C6	H14	108.606	C5	C6	H16	110.136
C6	C5	H11	109.824	C6	C5	H13	108.560
C6	N8	C7	111.481	C6	N8	H9	109.819
C7	C4	H10	109.824	C7	C4	H12	108.560
C7	N8	H9	109.819	N8	C6	H14	112.561
N8	C6	H16	108.607	N8	C7	H15	112.561
N8	C7	H17	108.607	H10	C4	H12	108.034
H11	C5	H13	108.034	H14	C6	H16	107.739
H15	C7	H17	107.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-251.446291
Energy at 298.15K	-251.460721
HF Energy	-250.275132
Nuclear repulsion energy	260.929730

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3357	0.34
2	A'	3128	2970	39.30
3	A'	3122	2964	38.09
4	A'	3116	2958	38.68
5	A'	3071	2915	58.98
6	A'	3066	2911	22.76
7	A'	3061	2906	3.32
8	A'	1521	1444	2.61
9	A'	1505	1429	12.84
10	A'	1502	1426	2.68
11	A'	1409	1338	1.77
12	A'	1392	1322	3.20
13	A'	1354	1285	0.32
14	A'	1302	1236	7.22
15	A'	1204	1143	3.06
16	A'	1072	1018	1.19
17	A'	1040	987	8.29
18	A'	944	896	6.36
19	A'	881	837	37.66
20	A'	843	801	0.11
21	A'	787	747	93.03
22	A'	550	522	2.23
23	A'	437	415	0.97
24	A'	405	384	5.30
25	A'	245	233	4.73
26	A"	3127	2969	35.75
27	A"	3115	2957	56.75
28	A"	3068	2913	0.01
29	A"	3061	2906	32.86
30	A"	1506	1430	4.49
31	A"	1502	1426	2.87
32	A"	1482	1407	8.13
33	A"	1394	1324	0.37
34	A"	1383	1313	1.15
35	A"	1361	1293	1.86
36	A"	1318	1251	0.42
37	A"	1239	1177	13.40
38	A"	1165	1106	15.19
39	A"	1134	1077	1.14
40	A"	1092	1037	4.26
41	A"	962	913	4.05
42	A"	904	858	0.14
43	A"	817	776	0.13
44	A"	454	431	0.88
45	A"	248	235	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35411.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33619.7 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=FULL/cc-pVTZ

A	B	C
0.15285	0.14932	0.08631

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	1.301	0.000
H2	0.611	2.386	0.000
H3	1.706	1.020	0.000
C4	-0.011	0.741	1.247
C5	-0.011	0.741	-1.247
C6	-0.011	-0.779	-1.203
C7	-0.011	-0.779	1.203
N8	-0.608	-1.334	0.000
H9	-1.600	-1.139	0.000
H10	0.499	1.091	2.141
H11	0.499	1.091	-2.141
H12	-1.041	1.094	1.300
H13	-1.041	1.094	-1.300
H14	1.018	-1.134	-1.251
H15	1.018	-1.134	1.251
H16	-0.530	-1.187	-2.065
H17	-0.530	-1.187	2.065

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0863	1.0899	1.5191	1.5191	2.4923	2.4923	2.9205	3.3202	2.1571	2.1571	2.1443	2.1443	2.7620	2.7620	3.4424	3.4424
H2	1.0863		1.7505	2.1559	2.1559	3.4427	3.4427	3.9147	4.1609	2.5051	2.5051	2.4668	2.4668	3.7584	3.7584	4.2816	4.2816
H3	1.0899	1.7505		2.1400	2.1400	2.7625	2.7625	3.3006	3.9482	2.4590	2.4590	3.0392	3.0392	2.5846	2.5846	3.7595	3.7595
C4	1.5191	2.1559	2.1400		2.4932	2.8824	1.5207	2.4930	2.7588	1.0879	3.4440	1.0898	2.7690	3.2886	2.1393	3.8667	2.1576
C5	1.5191	2.1559	2.1400	2.4932		1.5207	2.8824	2.4930	2.7588	3.4440	1.0879	2.7690	1.0898	2.1393	3.2886	2.1576	3.8667
C6	2.4923	3.4427	2.7625	2.8824	1.5207		2.4050	1.4525	2.0247	3.8651	2.1538	3.2909	2.1400	1.0900	2.6844	1.0859	3.3334
C7	2.4923	3.4427	2.7625	1.5207	2.8824	2.4050		1.4525	2.0247	2.1538	3.8651	2.1400	3.2909	2.6844	1.0900	3.3334	1.0859
N8	2.9205	3.9147	3.3006	2.4930	2.4930	1.4525	1.4525		1.0112	3.4192	3.4192	2.7880	2.7880	2.0613	2.0613	2.0716	2.0716
H9	3.3202	4.1609	3.9482	2.7588	2.7588	2.0247	2.0247	1.0112		3.7367	3.7367	2.6436	2.6436	2.9017	2.9017	2.3261	2.3261
H10	2.1571	2.5051	2.4590	1.0879	3.4440	3.8651	2.1538	3.4192	3.7367		4.2828	1.7548	3.7697	4.0903	2.4525	4.8929	2.5007
H11	2.1571	2.5051	2.4590	3.4440	1.0879	2.1538	3.8651	3.4192	3.7367	4.2828		3.7697	1.7548	2.4525	4.0903	2.5007	4.8929
H12	2.1443	2.4668	3.0392	1.0898	2.7690	3.2909	2.1400	2.7880	2.6436	1.7548	3.7697		2.5991	3.9639	3.0346	4.0969	2.4598
H13	2.1443	2.4668	3.0392	2.7690	1.0898	2.1400	3.2909	2.7880	2.6436	3.7697	1.7548	2.5991		3.0346	3.9639	2.4598	4.0969
H14	2.7620	3.7584	2.5846	3.2886	2.1393	1.0900	2.6844	2.0613	2.9017	4.0903	2.4525	3.9639	3.0346		2.5021	1.7500	3.6600
H15	2.7620	3.7584	2.5846	2.1393	3.2886	2.6844	1.0900	2.0613	2.9017	2.4525	4.0903	3.0346	3.9639	2.5021		3.6600	1.7500
H16	3.4424	4.2816	3.7595	3.8667	2.1576	1.0859	3.3334	2.0716	2.3261	4.8929	2.5007	4.0969	2.4598	1.7500	3.6600		4.1298
H17	3.4424	4.2816	3.7595	2.1576	3.8667	3.3334	1.0859	2.0716	2.3261	2.5007	4.8929	2.4598	4.0969	3.6600	1.7500	4.1298

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.153	C1	C4	H10	110.581
C1	C4	H12	109.453	C1	C5	C6	110.153
C1	C5	H11	110.581	C1	C5	H13	109.453
H2	C1	H3	107.098	H2	C1	C4	110.580
H2	C1	C5	110.580	H3	C1	C4	109.107
H3	C1	C5	109.107	C4	C1	C5	110.292
C4	C7	N8	113.941	C4	C7	H15	108.937
C4	C7	H17	110.628	C5	C6	N8	113.941
C5	C6	H14	108.937	C5	C6	H16	110.628
C6	C5	H11	110.211	C6	C5	H13	109.006
C6	N8	C7	111.762	C6	N8	H9	109.226
C7	C4	H10	110.211	C7	C4	H12	109.006
C7	N8	H9	109.226	N8	C6	H14	107.474
N8	C6	H16	108.526	N8	C7	H15	107.474
N8	C7	H17	108.526	H10	C4	H12	107.378
H11	C5	H13	107.378	H14	C6	H16	107.069
H15	C7	H17	107.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)