CCCBDB calculation results Page

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

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-249.361037
Energy at 298.15K	-249.375456
Nuclear repulsion energy	256.555913

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3256	2.85
2	A'	3149	2996	55.49
3	A'	3119	2967	18.59
4	A'	3116	2964	28.87
5	A'	3086	2936	12.76
6	A'	3069	2919	19.47
7	A'	2974	2830	108.93
8	A'	1599	1521	5.18
9	A'	1582	1505	3.19
10	A'	1578	1501	7.99
11	A'	1471	1399	1.79
12	A'	1431	1361	0.81
13	A'	1349	1283	1.03
14	A'	1341	1275	1.41
15	A'	1204	1146	2.40
16	A'	1095	1042	14.48
17	A'	1063	1011	0.06
18	A'	935	889	10.36
19	A'	881	838	0.45
20	A'	817	777	3.75
21	A'	741	705	87.07
22	A'	549	522	25.46
23	A'	437	416	11.80
24	A'	407	387	2.24
25	A'	252	239	1.92
26	A"	3143	2990	5.34
27	A"	3114	2962	59.09
28	A"	3086	2936	27.34
29	A"	2973	2828	16.36
30	A"	1588	1511	0.63
31	A"	1566	1490	2.23
32	A"	1523	1449	0.52
33	A"	1428	1359	0.00
34	A"	1426	1357	0.15
35	A"	1397	1329	24.14
36	A"	1344	1278	0.57
37	A"	1226	1166	1.58
38	A"	1214	1155	7.06
39	A"	1104	1050	18.43
40	A"	1076	1024	0.98
41	A"	1026	976	0.77
42	A"	873	831	0.29
43	A"	844	803	0.17
44	A"	454	432	1.18
45	A"	255	242	0.83

Unscaled Zero Point Vibrational Energy (zpe) 35663.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 33926.6 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 MP2/3-21G*

A	B	C
0.14748	0.14568	0.08346

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	1.323	0.000
H2	0.637	2.419	0.000
H3	1.732	1.021	0.000
C4	-0.011	0.758	1.272
C5	-0.011	0.758	-1.272
C6	-0.011	-0.786	-1.232
C7	-0.011	-0.786	1.232
N8	-0.742	-1.221	0.000
H9	-0.868	-2.240	0.000
H10	0.504	1.110	2.175
H11	0.504	1.110	-2.175
H12	-1.053	1.095	1.303
H13	-1.053	1.095	-1.303
H14	1.037	-1.143	-1.255
H15	1.037	-1.143	1.255
H16	-0.535	-1.191	-2.105
H17	-0.535	-1.191	2.105

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0970	1.0993	1.5512	1.5512	2.5365	2.5365	2.9114	3.8818	2.1920	2.1920	2.1758	2.1758	2.7899	2.7899	3.4948	3.4948
H2	1.0970		1.7754	2.1900	2.1900	3.4943	3.4943	3.8923	4.8956	2.5419	2.5419	2.5112	2.5112	3.7973	3.7973	4.3403	4.3403
H3	1.0993	1.7754		2.1735	2.1735	2.7966	2.7966	3.3389	4.1702	2.4993	2.4993	3.0754	3.0754	2.5962	2.5962	3.8031	3.8031
C4	1.5512	2.1900	2.1735		2.5438	2.9415	1.5449	2.4635	3.3672	1.0973	3.5028	1.0956	2.7983	3.3308	2.1706	3.9342	2.1838
C5	1.5512	2.1900	2.1735	2.5438		1.5449	2.9415	2.4635	3.3672	3.5028	1.0973	2.7983	1.0956	2.1706	3.3308	2.1838	3.9342
C6	2.5365	3.4943	2.7966	2.9415	1.5449		2.4633	1.4969	2.0889	3.9326	2.1795	3.3243	2.1520	1.1069	2.7214	1.0959	3.4016
C7	2.5365	3.4943	2.7966	1.5449	2.9415	2.4633		1.4969	2.0889	2.1795	3.9326	2.1520	3.3243	2.7214	1.1069	3.4016	1.0959
N8	2.9114	3.8923	3.3389	2.4635	2.4635	1.4969	1.4969		1.0266	3.4228	3.4228	2.6756	2.6756	2.1784	2.1784	2.1153	2.1153
H9	3.8818	4.8956	4.1702	3.3672	3.3672	2.0889	2.0889	1.0266		4.2227	4.2227	3.5853	3.5853	2.5306	2.5306	2.3749	2.3749
H10	2.1920	2.5419	2.4993	1.0973	3.5028	3.9326	2.1795	3.4228	4.2227		4.3499	1.7842	3.8106	4.1378	2.4912	4.9691	2.5258
H11	2.1920	2.5419	2.4993	3.5028	1.0973	2.1795	3.9326	3.4228	4.2227	4.3499		3.8106	1.7842	2.4912	4.1378	2.5258	4.9691
H12	2.1758	2.5112	3.0754	1.0956	2.7983	3.3243	2.1520	2.6756	3.5853	1.7842	3.8106		2.6063	3.9897	3.0624	4.1368	2.4780
H13	2.1758	2.5112	3.0754	2.7983	1.0956	2.1520	3.3243	2.6756	3.5853	3.8106	1.7842	2.6063		3.0624	3.9897	2.4780	4.1368
H14	2.7899	3.7973	2.5962	3.3308	2.1706	1.1069	2.7214	2.1784	2.5306	4.1378	2.4912	3.9897	3.0624		2.5093	1.7873	3.7092
H15	2.7899	3.7973	2.5962	2.1706	3.3308	2.7214	1.1069	2.1784	2.5306	2.4912	4.1378	3.0624	3.9897	2.5093		3.7092	1.7873
H16	3.4948	4.3403	3.8031	3.9342	2.1838	1.0959	3.4016	2.1153	2.3749	4.9691	2.5258	4.1368	2.4780	1.7873	3.7092		4.2098
H17	3.4948	4.3403	3.8031	2.1838	3.9342	3.4016	1.0959	2.1153	2.3749	2.5258	4.9691	2.4780	4.1368	3.7092	1.7873	4.2098

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.022	C1	C4	H10	110.537
C1	C4	H12	109.372	C1	C5	C6	110.022
C1	C5	H11	110.537	C1	C5	H13	109.372
H2	C1	H3	107.871	H2	C1	C4	110.399
H2	C1	C5	110.399	H3	C1	C4	108.981
H3	C1	C5	108.981	C4	C1	C5	110.155
C4	C7	N8	108.157	C4	C7	H15	108.753
C4	C7	H17	110.418	C5	C6	N8	108.157
C5	C6	H14	108.753	C5	C6	H16	110.418
C6	C5	H11	110.000	C6	C5	H13	107.962
C6	N8	C7	110.728	C6	N8	H9	110.350
C7	C4	H10	110.000	C7	C4	H12	107.962
C7	N8	H9	110.350	N8	C6	H14	112.710
N8	C6	H16	108.347	N8	C7	H15	112.710
N8	C7	H17	108.347	H10	C4	H12	108.896
H11	C5	H13	108.896	H14	C6	H16	108.458
H15	C7	H17	108.458

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-249.361043
Energy at 298.15K	-249.375418
Nuclear repulsion energy	255.807194

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3235	3.40
2	A'	3136	2983	76.07
3	A'	3124	2972	20.51
4	A'	3115	2963	21.10
5	A'	3079	2929	29.89
6	A'	3069	2920	16.94
7	A'	3069	2919	21.70
8	A'	1590	1513	4.80
9	A'	1582	1505	10.86
10	A'	1572	1496	2.78
11	A'	1442	1371	0.17
12	A'	1426	1357	0.42
13	A'	1372	1306	1.29
14	A'	1326	1261	5.00
15	A'	1232	1172	4.57
16	A'	1076	1023	3.31
17	A'	1020	971	1.93
18	A'	947	901	40.75
19	A'	870	828	2.79
20	A'	815	776	17.37
21	A'	735	700	110.61
22	A'	559	532	1.41
23	A'	441	420	1.71
24	A'	399	379	6.13
25	A'	247	235	5.45
26	A"	3132	2980	8.98
27	A"	3116	2965	52.53
28	A"	3076	2926	23.39
29	A"	3068	2918	19.78
30	A"	1575	1499	0.16
31	A"	1570	1493	4.14
32	A"	1525	1450	3.97
33	A"	1427	1358	0.00
34	A"	1419	1350	0.00
35	A"	1412	1343	2.78
36	A"	1353	1287	0.34
37	A"	1244	1184	6.23
38	A"	1174	1117	1.04
39	A"	1084	1031	17.99
40	A"	1080	1027	2.23
41	A"	986	938	7.62
42	A"	863	821	0.01
43	A"	827	787	0.11
44	A"	459	436	1.36
45	A"	245	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35638.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 33903.0 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 MP2/3-21G*

A	B	C
0.14629	0.14351	0.08277

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	1.321	0.000
H2	0.642	2.418	0.000
H3	1.733	1.018	0.000
C4	-0.008	0.758	1.274
C5	-0.008	0.758	-1.274
C6	-0.008	-0.794	-1.235
C7	-0.008	-0.794	1.235
N8	-0.644	-1.360	0.000
H9	-1.647	-1.135	0.000
H10	0.506	1.112	2.177
H11	0.506	1.112	-2.177
H12	-1.047	1.114	1.313
H13	-1.047	1.114	-1.313
H14	1.029	-1.153	-1.254
H15	1.029	-1.153	1.254
H16	-0.529	-1.207	-2.107
H17	-0.529	-1.207	2.107

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0970	1.0992	1.5520	1.5520	2.5439	2.5439	2.9887	3.3807	2.1933	2.1933	2.1765	2.1765	2.7959	2.7959	3.5050	3.5050
H2	1.0970		1.7745	2.1913	2.1913	3.5026	3.5026	3.9909	4.2263	2.5422	2.5422	2.5058	2.5058	3.8038	3.8038	4.3534	4.3534
H3	1.0992	1.7745		2.1727	2.1727	2.8001	2.8001	3.3616	4.0069	2.5001	2.5001	3.0758	3.0758	2.6033	2.6033	3.8083	3.8083
C4	1.5520	2.1913	2.1727		2.5477	2.9506	1.5528	2.5520	2.8089	1.0977	3.5066	1.0989	2.8107	3.3338	2.1739	3.9450	2.1969
C5	1.5520	2.1913	2.1727	2.5477		1.5528	2.9506	2.5520	2.8089	3.5066	1.0977	2.8107	1.0989	2.1739	3.3338	2.1969	3.9450
C6	2.5439	3.5026	2.8001	2.9506	1.5528		2.4707	1.4999	2.0803	3.9420	2.1872	3.3493	2.1744	1.0974	2.7202	1.0960	3.4079
C7	2.5439	3.5026	2.8001	1.5528	2.9506	2.4707		1.4999	2.0803	2.1872	3.9420	2.1744	3.3493	2.7202	1.0974	3.4079	1.0960
N8	2.9887	3.9909	3.3616	2.5520	2.5520	1.4999	1.4999		1.0286	3.4885	3.4885	2.8303	2.8303	2.1005	2.1005	2.1159	2.1159
H9	3.3807	4.2263	4.0069	2.8089	2.8089	2.0803	2.0803	1.0286		3.7974	3.7974	2.6725	2.6725	2.9552	2.9552	2.3868	2.3868
H10	2.1933	2.5422	2.5001	1.0977	3.5066	3.9420	2.1872	3.4885	3.7974		4.3533	1.7770	3.8201	4.1434	2.5004	4.9799	2.5401
H11	2.1933	2.5422	2.5001	3.5066	1.0977	2.1872	3.9420	3.4885	3.7974	4.3533		3.8201	1.7770	2.5004	4.1434	2.5401	4.9799
H12	2.1765	2.5058	3.0758	1.0989	2.8107	3.3493	2.1744	2.8303	2.6725	1.7770	3.8201		2.6268	4.0047	3.0743	4.1662	2.5075
H13	2.1765	2.5058	3.0758	2.8107	1.0989	2.1744	3.3493	2.8303	2.6725	3.8201	1.7770	2.6268		3.0743	4.0047	2.5075	4.1662
H14	2.7959	3.8038	2.6033	3.3338	2.1739	1.0974	2.7202	2.1005	2.9552	4.1434	2.5004	4.0047	3.0743		2.5074	1.7768	3.7047
H15	2.7959	3.8038	2.6033	2.1739	3.3338	2.7202	1.0974	2.1005	2.9552	2.5004	4.1434	3.0743	4.0047	2.5074		3.7047	1.7768
H16	3.5050	4.3534	3.8083	3.9450	2.1969	1.0960	3.4079	2.1159	2.3868	4.9799	2.5401	4.1662	2.5075	1.7768	3.7047		4.2144
H17	3.5050	4.3534	3.8083	2.1969	3.9450	3.4079	1.0960	2.1159	2.3868	2.5401	4.9799	2.5075	4.1662	3.7047	1.7768	4.2144

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.038	C1	C4	H10	110.572
C1	C4	H12	109.185	C1	C5	C6	110.038
C1	C5	H11	110.572	C1	C5	H13	109.185
H2	C1	H3	107.795	H2	C1	C4	110.451
H2	C1	C5	110.451	H3	C1	C4	108.874
H3	C1	C5	108.874	C4	C1	C5	110.329
C4	C7	N8	113.421	C4	C7	H15	109.018
C4	C7	H17	110.895	C5	C6	N8	113.421
C5	C6	H14	109.018	C5	C6	H16	110.895
C6	C5	H11	110.035	C6	C5	H13	108.969
C6	N8	C7	110.894	C6	N8	H9	109.301
C7	C4	H10	110.035	C7	C4	H12	108.969
C7	N8	H9	109.301	N8	C6	H14	106.918
N8	C6	H16	108.184	N8	C7	H15	106.918
N8	C7	H17	108.184	H10	C4	H12	107.995
H11	C5	H13	107.995	H14	C6	H16	108.210
H15	C7	H17	108.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)