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/6-311G**

	hartrees
Energy at 0K	-251.294579
Energy at 298.15K	-251.309033
Nuclear repulsion energy	259.787244

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3379	0.15
2	A'	3144	2983	61.74
3	A'	3126	2965	22.52
4	A'	3123	2963	33.89
5	A'	3081	2923	15.19
6	A'	3065	2908	28.38
7	A'	2971	2818	132.89
8	A'	1525	1447	3.08
9	A'	1506	1429	6.05
10	A'	1496	1419	8.34
11	A'	1444	1369	2.14
12	A'	1396	1324	0.36
13	A'	1334	1266	0.91
14	A'	1305	1238	2.37
15	A'	1183	1122	5.60
16	A'	1084	1029	3.72
17	A'	1070	1015	10.21
18	A'	933	885	0.94
19	A'	887	842	20.84
20	A'	850	806	1.07
21	A'	800	759	71.98
22	A'	550	522	16.52
23	A'	429	406	6.23
24	A'	414	393	1.45
25	A'	254	241	1.77
26	A"	3140	2978	13.25
27	A"	3123	2962	63.68
28	A"	3081	2923	30.58
29	A"	2969	2817	26.38
30	A"	1512	1435	0.01
31	A"	1492	1415	0.04
32	A"	1482	1406	4.43
33	A"	1401	1329	0.00
34	A"	1377	1306	22.43
35	A"	1361	1291	8.52
36	A"	1312	1244	1.47
37	A"	1203	1141	10.10
38	A"	1184	1123	3.35
39	A"	1170	1110	6.51
40	A"	1090	1034	3.14
41	A"	988	938	0.51
42	A"	908	861	0.23
43	A"	827	784	0.32
44	A"	440	417	0.80
45	A"	255	242	0.39

Unscaled Zero Point Vibrational Energy (zpe) 35422.6 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 33601.9 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/6-311G**

A	B	C
0.15230	0.14888	0.08563

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	1.319	0.000
H2	0.597	2.413	0.000
H3	1.710	1.044	0.000
C4	-0.013	0.747	1.256
C5	-0.013	0.747	-1.256
C6	-0.013	-0.777	-1.203
C7	-0.013	-0.777	1.203
N8	-0.720	-1.215	0.000
H9	-0.773	-2.229	0.000
H10	0.507	1.090	2.157
H11	0.507	1.090	-2.157
H12	-1.052	1.089	1.315
H13	-1.052	1.089	-1.315
H14	1.035	-1.132	-1.224
H15	1.035	-1.132	1.224
H16	-0.523	-1.189	-2.079
H17	-0.523	-1.189	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0952	1.0984	1.5294	1.5294	2.5046	2.5046	2.8783	3.8209	2.1736	2.1736	2.1604	2.1604	2.7670	2.7670	3.4611	3.4611
H2	1.0952		1.7642	2.1735	2.1735	3.4632	3.4632	3.8592	4.8396	2.5319	2.5319	2.4904	2.4904	3.7758	3.7758	4.3072	4.3072
H3	1.0984	1.7642		2.1525	2.1525	2.7801	2.7801	3.3170	4.1077	2.4700	2.4700	3.0595	3.0595	2.5860	2.5860	3.7808	3.7808
C4	1.5294	2.1735	2.1525		2.5121	2.8927	1.5252	2.4345	3.3184	1.0956	3.4696	1.0959	2.7942	3.2836	2.1521	3.8898	2.1650
C5	1.5294	2.1735	2.1525	2.5121		1.5252	2.8927	2.4345	3.3184	3.4696	1.0956	2.7942	1.0959	2.1521	3.2836	2.1650	3.8898
C6	2.5046	3.4632	2.7801	2.8927	1.5252		2.4051	1.4619	2.0326	3.8787	2.1607	3.3017	2.1392	1.1070	2.6672	1.0946	3.3461
C7	2.5046	3.4632	2.7801	1.5252	2.8927	2.4051		1.4619	2.0326	2.1607	3.8787	2.1392	3.3017	2.6672	1.1070	3.3461	1.0946
N8	2.8783	3.8592	3.3170	2.4345	2.4345	1.4619	1.4619		1.0154	3.3870	3.3870	2.6737	2.6737	2.1413	2.1413	2.0880	2.0880
H9	3.8209	4.8396	4.1077	3.3184	3.3184	2.0326	2.0326	1.0154		4.1604	4.1604	3.5800	3.5800	2.4436	2.4436	2.3373	2.3373
H10	2.1736	2.5319	2.4700	1.0956	3.4696	3.8787	2.1607	3.3870	4.1604		4.3142	1.7727	3.8063	4.0805	2.4673	4.9194	2.5031
H11	2.1736	2.5319	2.4700	3.4696	1.0956	2.1607	3.8787	3.3870	4.1604	4.3142		3.8063	1.7727	2.4673	4.0805	2.5031	4.9194
H12	2.1604	2.4904	3.0595	1.0959	2.7942	3.3017	2.1392	2.6737	3.5800	1.7727	3.8063		2.6298	3.9673	3.0498	4.1216	2.4607
H13	2.1604	2.4904	3.0595	2.7942	1.0959	2.1392	3.3017	2.6737	3.5800	3.8063	1.7727	2.6298		3.0498	3.9673	2.4607	4.1216
H14	2.7670	3.7758	2.5860	3.2836	2.1521	1.1070	2.6672	2.1413	2.4436	4.0805	2.4673	3.9673	3.0498		2.4483	1.7785	3.6526
H15	2.7670	3.7758	2.5860	2.1521	3.2836	2.6672	1.1070	2.1413	2.4436	2.4673	4.0805	3.0498	3.9673	2.4483		3.6526	1.7785
H16	3.4611	4.3072	3.7808	3.8898	2.1650	1.0946	3.3461	2.0880	2.3373	4.9194	2.5031	4.1216	2.4607	1.7785	3.6526		4.1571
H17	3.4611	4.3072	3.7808	2.1650	3.8898	3.3461	1.0946	2.0880	2.3373	2.5031	4.9194	2.4607	4.1216	3.6526	1.7785	4.1571

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.161	C1	C4	H10	110.714
C1	C4	H12	109.654	C1	C5	C6	110.161
C1	C5	H11	110.714	C1	C5	H13	109.654
H2	C1	H3	107.075	H2	C1	C4	110.730
H2	C1	C5	110.730	H3	C1	C4	108.891
H3	C1	C5	108.891	C4	C1	C5	110.429
C4	C7	N8	109.158	C4	C7	H15	108.651
C4	C7	H17	110.389	C5	C6	N8	109.158
C5	C6	H14	108.651	C5	C6	H16	110.389
C6	C5	H11	109.986	C6	C5	H13	108.288
C6	N8	C7	110.692	C6	N8	H9	108.931
C7	C4	H10	109.986	C7	C4	H12	108.288
C7	N8	H9	108.931	N8	C6	H14	112.195
N8	C6	H16	108.671	N8	C7	H15	112.195
N8	C7	H17	108.671	H10	C4	H12	107.975
H11	C5	H13	107.975	H14	C6	H16	107.770
H15	C7	H17	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-251.293565
Energy at 298.15K	-251.307968
Nuclear repulsion energy	259.268545

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3353	0.30
2	A'	3135	2974	78.85
3	A'	3128	2967	27.91
4	A'	3119	2959	27.91
5	A'	3069	2911	43.84
6	A'	3065	2907	22.05
7	A'	3062	2904	24.83
8	A'	1516	1438	2.59
9	A'	1501	1424	10.30
10	A'	1497	1420	4.61
11	A'	1411	1338	3.92
12	A'	1399	1327	1.31
13	A'	1357	1287	0.01
14	A'	1301	1234	9.34
15	A'	1207	1145	3.83
16	A'	1073	1017	0.57
17	A'	1036	982	10.54
18	A'	946	897	11.68
19	A'	880	835	47.79
20	A'	839	796	0.07
21	A'	804	763	76.94
22	A'	554	525	2.65
23	A'	432	410	0.84
24	A'	404	383	5.49
25	A'	244	232	4.41
26	A"	3133	2972	18.40
27	A"	3120	2959	62.39
28	A"	3066	2909	14.60
29	A"	3060	2903	38.74
30	A"	1506	1429	4.55
31	A"	1497	1420	3.90
32	A"	1484	1408	6.30
33	A"	1399	1327	0.12
34	A"	1387	1316	1.66
35	A"	1359	1289	1.42
36	A"	1316	1249	0.40
37	A"	1238	1174	13.47
38	A"	1163	1103	14.20
39	A"	1134	1076	1.01
40	A"	1089	1033	4.19
41	A"	958	909	3.77
42	A"	900	853	0.08
43	A"	815	773	0.04
44	A"	445	422	0.84
45	A"	243	231	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35411.0 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 33590.8 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/6-311G**

A	B	C
0.15105	0.14730	0.08521

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	1.314	0.000
H2	0.603	2.408	0.000
H3	1.715	1.039	0.000
C4	-0.008	0.743	1.256
C5	-0.008	0.743	-1.256
C6	-0.008	-0.787	-1.207
C7	-0.008	-0.787	1.207
N8	-0.624	-1.343	0.000
H9	-1.607	-1.079	0.000
H10	0.505	1.093	2.159
H11	0.505	1.093	-2.159
H12	-1.046	1.097	1.314
H13	-1.046	1.097	-1.314
H14	1.029	-1.147	-1.237
H15	1.029	-1.147	1.237
H16	-0.520	-1.205	-2.080
H17	-0.520	-1.205	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0952	1.0984	1.5296	1.5296	2.5116	2.5116	2.9472	3.2905	2.1756	2.1756	2.1583	2.1583	2.7798	2.7798	3.4704	3.4704
H2	1.0952		1.7639	2.1735	2.1735	3.4701	3.4701	3.9464	4.1282	2.5302	2.5302	2.4835	2.4835	3.7879	3.7879	4.3175	4.3175
H3	1.0984	1.7639		2.1532	2.1532	2.7864	2.7864	3.3386	3.9399	2.4759	2.4759	3.0591	3.0591	2.6038	2.6038	3.7892	3.7892
C4	1.5296	2.1735	2.1532		2.5123	2.8995	1.5313	2.5114	2.7298	1.0964	3.4716	1.0984	2.7943	3.2957	2.1557	3.8968	2.1759
C5	1.5296	2.1735	2.1532	2.5123		1.5313	2.8995	2.5114	2.7298	3.4716	1.0964	2.7943	1.0984	2.1557	3.2957	2.1759	3.8968
C6	2.5116	3.4701	2.7864	2.8995	1.5313		2.4131	1.4639	2.0238	3.8897	2.1698	3.3137	2.1539	1.0980	2.6787	1.0948	3.3522
C7	2.5116	3.4701	2.7864	1.5313	2.8995	2.4131		1.4639	2.0238	2.1698	3.8897	2.1539	3.3137	2.6787	1.0980	3.3522	1.0948
N8	2.9472	3.9464	3.3386	2.5114	2.5114	1.4639	1.4639		1.0177	3.4454	3.4454	2.8027	2.8027	2.0737	2.0737	2.0871	2.0871
H9	3.2905	4.1282	3.9399	2.7298	2.7298	2.0238	2.0238	1.0177		3.7203	3.7203	2.6023	2.6023	2.9123	2.9123	2.3503	2.3503
H10	2.1756	2.5302	2.4759	1.0964	3.4716	3.8897	2.1698	3.4454	3.7203		4.3187	1.7673	3.8042	4.1019	2.4782	4.9298	2.5174
H11	2.1756	2.5302	2.4759	3.4716	1.0964	2.1698	3.8897	3.4454	3.7203	4.3187		3.8042	1.7673	2.4782	4.1019	2.5174	4.9298
H12	2.1583	2.4835	3.0591	1.0984	2.7943	3.3137	2.1539	2.8027	2.6023	1.7673	3.8042		2.6277	3.9808	3.0571	4.1343	2.4822
H13	2.1583	2.4835	3.0591	2.7943	1.0984	2.1539	3.3137	2.8027	2.6023	3.8042	1.7673	2.6277		3.0571	3.9808	2.4822	4.1343
H14	2.7798	3.7879	2.6038	3.2957	2.1557	1.0980	2.6787	2.0737	2.9123	4.1019	2.4782	3.9808	3.0571		2.4739	1.7642	3.6611
H15	2.7798	3.7879	2.6038	2.1557	3.2957	2.6787	1.0980	2.0737	2.9123	2.4782	4.1019	3.0571	3.9808	2.4739		3.6611	1.7642
H16	3.4704	4.3175	3.7892	3.8968	2.1759	1.0948	3.3522	2.0871	2.3503	4.9298	2.5174	4.1343	2.4822	1.7642	3.6611		4.1599
H17	3.4704	4.3175	3.7892	2.1759	3.8968	3.3522	1.0948	2.0871	2.3503	2.5174	4.9298	2.4822	4.1343	3.6611	1.7642	4.1599

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.277	C1	C4	H10	110.805
C1	C4	H12	109.326	C1	C5	C6	110.277
C1	C5	H11	110.805	C1	C5	H13	109.326
H2	C1	H3	107.045	H2	C1	C4	110.713
H2	C1	C5	110.713	H3	C1	C4	108.933
H3	C1	C5	108.933	C4	C1	C5	110.412
C4	C7	N8	113.940	C4	C7	H15	109.028
C4	C7	H17	110.808	C5	C6	N8	113.940
C5	C6	H14	109.028	C5	C6	H16	110.808
C6	C5	H11	110.230	C6	C5	H13	108.869
C6	N8	C7	111.013	C6	N8	H9	107.925
C7	C4	H10	110.230	C7	C4	H12	108.869
C7	N8	H9	107.925	N8	C6	H14	107.214
N8	C6	H16	108.449	N8	C7	H15	107.214
N8	C7	H17	108.449	H10	C4	H12	107.260
H11	C5	H13	107.260	H14	C6	H16	107.127
H15	C7	H17	107.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)