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/cc-pVTZ

	hartrees
Energy at 0K	-251.352649
Energy at 298.15K	-251.367087
HF Energy	-250.276374
Nuclear repulsion energy	260.385932

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3372	0.54
2	A'	3135	2977	52.27
3	A'	3120	2963	9.52
4	A'	3119	2961	43.16
5	A'	3075	2919	15.33
6	A'	3058	2904	25.34
7	A'	2963	2813	123.13
8	A'	1518	1442	3.38
9	A'	1500	1424	6.27
10	A'	1490	1415	7.95
11	A'	1428	1356	2.09
12	A'	1384	1314	0.42
13	A'	1325	1258	0.77
14	A'	1296	1231	2.55
15	A'	1176	1117	4.55
16	A'	1079	1025	4.14
17	A'	1064	1010	8.35
18	A'	929	882	1.88
19	A'	882	837	15.73
20	A'	844	802	0.72
21	A'	789	749	73.62
22	A'	546	518	16.88
23	A'	430	409	5.69
24	A'	411	391	1.39
25	A'	250	238	1.37
26	A"	3132	2974	13.68
27	A"	3119	2961	58.60
28	A"	3075	2920	27.16
29	A"	2963	2813	26.17
30	A"	1506	1430	0.00
31	A"	1486	1411	0.02
32	A"	1478	1403	5.72
33	A"	1384	1314	0.01
34	A"	1365	1296	11.02
35	A"	1352	1284	17.13
36	A"	1305	1239	1.64
37	A"	1197	1136	11.04
38	A"	1175	1116	2.83
39	A"	1159	1100	7.78
40	A"	1084	1029	3.24
41	A"	985	935	0.64
42	A"	904	858	0.35
43	A"	826	784	0.36
44	A"	445	423	0.71
45	A"	256	243	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35279.0 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 33497.4 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/cc-pVTZ

A	B	C
0.15284	0.14964	0.08596

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.314	0.000
H2	0.589	2.403	0.000
H3	1.705	1.047	0.000
C4	-0.014	0.746	1.253
C5	-0.014	0.746	-1.253
C6	-0.014	-0.774	-1.203
C7	-0.014	-0.774	1.203
N8	-0.706	-1.215	0.000
H9	-0.786	-2.223	0.000
H10	0.509	1.086	2.148
H11	0.509	1.086	-2.148
H12	-1.048	1.092	1.316
H13	-1.048	1.092	-1.316
H14	1.028	-1.129	-1.245
H15	1.028	-1.129	1.245
H16	-0.536	-1.179	-2.070
H17	-0.536	-1.179	2.070

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0904	1.0936	1.5257	1.5257	2.4986	2.4986	2.8665	3.8150	2.1640	2.1640	2.1551	2.1551	2.7689	2.7689	3.4489	3.4489
H2	1.0904		1.7561	2.1636	2.1636	3.4506	3.4506	3.8422	4.8256	2.5206	2.5206	2.4756	2.4756	3.7708	3.7708	4.2875	4.2875
H3	1.0936	1.7561		2.1491	2.1491	2.7789	2.7789	3.3057	4.1105	2.4588	2.4588	3.0514	3.0514	2.5971	2.5971	3.7768	3.7768
C4	1.5257	2.1636	2.1491		2.5063	2.8886	1.5207	2.4271	3.3131	1.0908	3.4576	1.0915	2.7906	3.2931	2.1453	3.8759	2.1550
C5	1.5257	2.1636	2.1491	2.5063		1.5207	2.8886	2.4271	3.3131	3.4576	1.0908	2.7906	1.0915	2.1453	3.2931	2.1550	3.8759
C6	2.4986	3.4506	2.7789	2.8886	1.5207		2.4066	1.4558	2.0349	3.8683	2.1509	3.3011	2.1362	1.1024	2.6849	1.0898	3.3396
C7	2.4986	3.4506	2.7789	1.5207	2.8886	2.4066		1.4558	2.0349	2.1509	3.8683	2.1362	3.3011	2.6849	1.1024	3.3396	1.0898
N8	2.8665	3.8422	3.3057	2.4271	2.4271	1.4558	1.4558		1.0113	3.3735	3.3735	2.6776	2.6776	2.1365	2.1365	2.0777	2.0777
H9	3.8150	4.8256	4.1105	3.3131	3.3131	2.0349	2.0349	1.0113		4.1516	4.1516	3.5761	3.5761	2.4571	2.4571	2.3321	2.3321
H10	2.1640	2.5206	2.4588	1.0908	3.4576	3.8683	2.1509	3.3735	4.1516		4.2954	1.7646	3.7972	4.0853	2.4477	4.9004	2.4955
H11	2.1640	2.5206	2.4588	3.4576	1.0908	2.1509	3.8683	3.3735	4.1516	4.2954		3.7972	1.7646	2.4477	4.0853	2.4955	4.9004
H12	2.1551	2.4756	3.0514	1.0915	2.7906	3.3011	2.1362	2.6776	3.5761	1.7646	3.7972		2.6318	3.9753	3.0411	4.1094	2.4473
H13	2.1551	2.4756	3.0514	2.7906	1.0915	2.1362	3.3011	2.6776	3.5761	3.7972	1.7646	2.6318		3.0411	3.9753	2.4473	4.1094
H14	2.7689	3.7708	2.5971	3.2931	2.1453	1.1024	2.6849	2.1365	2.4571	4.0853	2.4477	3.9753	3.0411		2.4906	1.7692	3.6665
H15	2.7689	3.7708	2.5971	2.1453	3.2931	2.6849	1.1024	2.1365	2.4571	2.4477	4.0853	3.0411	3.9753	2.4906		3.6665	1.7692
H16	3.4489	4.2875	3.7768	3.8759	2.1550	1.0898	3.3396	2.0777	2.3321	4.9004	2.4955	4.1094	2.4473	1.7692	3.6665		4.1409
H17	3.4489	4.2875	3.7768	2.1550	3.8759	3.3396	1.0898	2.0777	2.3321	2.4955	4.9004	2.4473	4.1094	3.6665	1.7692	4.1409

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.204	C1	C4	H10	110.498
C1	C4	H12	109.748	C1	C5	C6	110.204
C1	C5	H11	110.498	C1	C5	H13	109.748
H2	C1	H3	107.043	H2	C1	C4	110.488
H2	C1	C5	110.488	H3	C1	C4	109.149
H3	C1	C5	109.149	C4	C1	C5	110.443
C4	C7	N8	109.233	C4	C7	H15	108.694
C4	C7	H17	110.190	C5	C6	N8	109.233
C5	C6	H14	108.694	C5	C6	H16	110.190
C6	C5	H11	109.802	C6	C5	H13	108.612
C6	N8	C7	111.484	C6	N8	H9	109.823
C7	C4	H10	109.802	C7	C4	H12	108.612
C7	N8	H9	109.823	N8	C6	H14	112.534
N8	C6	H16	108.554	N8	C7	H15	112.534
N8	C7	H17	108.554	H10	C4	H12	107.925
H11	C5	H13	107.925	H14	C6	H16	107.619
H15	C7	H17	107.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-251.351243
Energy at 298.15K	-251.365621
HF Energy	-250.274987
Nuclear repulsion energy	259.870107

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3346	0.31
2	A'	3127	2969	62.39
3	A'	3121	2963	28.73
4	A'	3113	2956	28.19
5	A'	3060	2905	60.19
6	A'	3058	2904	14.55
7	A'	3054	2900	9.77
8	A'	1510	1433	2.82
9	A'	1494	1419	10.09
10	A'	1491	1416	4.03
11	A'	1400	1330	2.31
12	A'	1384	1315	2.64
13	A'	1345	1277	0.15
14	A'	1291	1226	7.66
15	A'	1199	1138	3.15
16	A'	1064	1010	0.98
17	A'	1032	980	8.32
18	A'	937	890	7.99
19	A'	874	830	37.80
20	A'	835	793	0.31
21	A'	785	745	88.83
22	A'	550	522	2.04
23	A'	432	410	0.92
24	A'	396	376	5.21
25	A'	241	229	4.46
26	A"	3126	2968	20.15
27	A"	3113	2956	59.65
28	A"	3059	2904	2.77
29	A"	3053	2899	44.55
30	A"	1497	1421	5.73
31	A"	1491	1415	1.44
32	A"	1472	1398	7.59
33	A"	1383	1314	0.46
34	A"	1373	1304	1.32
35	A"	1353	1285	1.40
36	A"	1308	1242	0.47
37	A"	1227	1165	13.99
38	A"	1153	1095	14.67
39	A"	1126	1069	1.28
40	A"	1081	1026	4.27
41	A"	953	905	3.95
42	A"	895	850	0.11
43	A"	813	772	0.13
44	A"	452	429	0.87
45	A"	243	230	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35244.6 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 33464.7 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/cc-pVTZ

A	B	C
0.15169	0.14797	0.08556

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	1.308	0.000
H2	0.607	2.398	0.000
H3	1.712	1.033	0.000
C4	-0.011	0.744	1.253
C5	-0.011	0.744	-1.253
C6	-0.011	-0.783	-1.207
C7	-0.011	-0.783	1.207
N8	-0.609	-1.341	0.000
H9	-1.604	-1.147	0.000
H10	0.502	1.095	2.150
H11	0.502	1.095	-2.150
H12	-1.044	1.100	1.310
H13	-1.044	1.100	-1.310
H14	1.021	-1.141	-1.258
H15	1.021	-1.141	1.258
H16	-0.533	-1.193	-2.072
H17	-0.533	-1.193	2.072

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0904	1.0938	1.5260	1.5260	2.5045	2.5045	2.9343	3.3352	2.1661	2.1661	2.1537	2.1537	2.7785	2.7785	3.4577	3.4577
H2	1.0904		1.7557	2.1647	2.1647	3.4579	3.4579	3.9312	4.1779	2.5165	2.5165	2.4750	2.4750	3.7790	3.7790	4.2994	4.2994
H3	1.0938	1.7557		2.1496	2.1496	2.7793	2.7793	3.3198	3.9683	2.4677	2.4677	3.0516	3.0516	2.6057	2.6057	3.7799	3.7799
C4	1.5260	2.1647	2.1496		2.5052	2.8952	1.5277	2.5044	2.7717	1.0919	3.4591	1.0937	2.7855	3.3051	2.1494	3.8827	2.1668
C5	1.5260	2.1647	2.1496	2.5052		1.5277	2.8952	2.5044	2.7717	3.4591	1.0919	2.7855	1.0937	2.1494	3.3051	2.1668	3.8827
C6	2.5045	3.4579	2.7793	2.8952	1.5277		2.4143	1.4579	2.0313	3.8808	2.1630	3.3085	2.1497	1.0938	2.6965	1.0900	3.3453
C7	2.5045	3.4579	2.7793	1.5277	2.8952	2.4143		1.4579	2.0313	2.1630	3.8808	2.1497	3.3085	2.6965	1.0938	3.3453	1.0900
N8	2.9343	3.9312	3.3198	2.5044	2.5044	1.4579	1.4579		1.0132	3.4334	3.4334	2.8034	2.8034	2.0687	2.0687	2.0783	2.0783
H9	3.3352	4.1779	3.9683	2.7717	2.7717	2.0313	2.0313	1.0132		3.7530	3.7530	2.6605	2.6605	2.9107	2.9107	2.3323	2.3323
H10	2.1661	2.5165	2.4677	1.0919	3.4591	3.8808	2.1630	3.4334	3.7530		4.3005	1.7597	3.7898	4.1092	2.4626	4.9122	2.5122
H11	2.1661	2.5165	2.4677	3.4591	1.0919	2.1630	3.8808	3.4334	3.7530	4.3005		3.7898	1.7597	2.4626	4.1092	2.5122	4.9122
H12	2.1537	2.4750	3.0516	1.0937	2.7855	3.3085	2.1497	2.8034	2.6605	1.7597	3.7898		2.6197	3.9850	3.0476	4.1172	2.4691
H13	2.1537	2.4750	3.0516	2.7855	1.0937	2.1497	3.3085	2.8034	2.6605	3.7898	1.7597	2.6197		3.0476	3.9850	2.4691	4.1172
H14	2.7785	3.7790	2.6057	3.3051	2.1494	1.0938	2.6965	2.0687	2.9107	4.1092	2.4626	3.9850	3.0476		2.5162	1.7551	3.6751
H15	2.7785	3.7790	2.6057	2.1494	3.3051	2.6965	1.0938	2.0687	2.9107	2.4626	4.1092	3.0476	3.9850	2.5162		3.6751	1.7551
H16	3.4577	4.2994	3.7799	3.8827	2.1668	1.0900	3.3453	2.0783	2.3323	4.9122	2.5122	4.1172	2.4691	1.7551	3.6751		4.1433
H17	3.4577	4.2994	3.7799	2.1668	3.8827	3.3453	1.0900	2.0783	2.3323	2.5122	4.9122	2.4691	4.1172	3.6751	1.7551	4.1433

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.200	C1	C4	H10	110.573
C1	C4	H12	109.490	C1	C5	C6	110.200
C1	C5	H11	110.573	C1	C5	H13	109.490
H2	C1	H3	106.992	H2	C1	C4	110.555
H2	C1	C5	110.555	H3	C1	C4	109.161
H3	C1	C5	109.161	C4	C1	C5	110.338
C4	C7	N8	114.008	C4	C7	H15	109.031
C4	C7	H17	110.626	C5	C6	N8	114.008
C5	C6	H14	109.031	C5	C6	H16	110.626
C6	C5	H11	110.204	C6	C5	H13	109.060
C6	N8	C7	111.786	C6	N8	H9	109.250
C7	C4	H10	110.204	C7	C4	H12	109.060
C7	N8	H9	109.250	N8	C6	H14	107.478
N8	C6	H16	108.449	N8	C7	H15	107.478
N8	C7	H17	108.449	H10	C4	H12	107.252
H11	C5	H13	107.252	H14	C6	H16	106.973
H15	C7	H17	106.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/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/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)