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 MP3/6-31G*

	hartrees
Energy at 0K	-251.053937
Energy at 298.15K	-251.068438
Nuclear repulsion energy	259.065746

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3336	0.60
2	A'	3152	2958	67.96
3	A'	3137	2945	6.68
4	A'	3134	2942	52.18
5	A'	3100	2909	11.96
6	A'	3080	2891	25.66
7	A'	2994	2810	115.46
8	A'	1576	1480	2.85
9	A'	1558	1463	5.72
10	A'	1549	1454	6.77
11	A'	1479	1388	3.63
12	A'	1432	1344	0.03
13	A'	1352	1269	0.29
14	A'	1328	1246	3.53
15	A'	1215	1141	6.70
16	A'	1102	1035	12.75
17	A'	1087	1021	3.48
18	A'	945	887	4.38
19	A'	908	852	18.46
20	A'	857	804	1.79
21	A'	821	771	73.33
22	A'	562	528	19.83
23	A'	441	414	7.90
24	A'	416	391	1.45
25	A'	255	239	1.88
26	A"	3147	2954	10.90
27	A"	3135	2942	73.07
28	A"	3099	2909	26.66
29	A"	2991	2807	19.56
30	A"	1565	1469	0.41
31	A"	1541	1447	0.97
32	A"	1528	1435	5.32
33	A"	1436	1348	0.31
34	A"	1412	1326	23.36
35	A"	1393	1307	10.05
36	A"	1333	1251	2.23
37	A"	1222	1147	7.06
38	A"	1206	1131	7.44
39	A"	1189	1116	4.81
40	A"	1102	1035	2.33
41	A"	1012	950	0.72
42	A"	916	860	0.19
43	A"	848	795	0.27
44	A"	458	430	0.93
45	A"	259	243	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35914.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33709.0 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 MP3/6-31G*

A	B	C
0.15122	0.14818	0.08493

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.327	0.000
H2	0.574	2.421	0.000
H3	1.709	1.074	0.000
C4	-0.012	0.748	1.260
C5	-0.012	0.748	-1.260
C6	-0.012	-0.779	-1.210
C7	-0.012	-0.779	1.210
N8	-0.710	-1.223	0.000
H9	-0.767	-2.239	0.000
H10	0.511	1.093	2.160
H11	0.511	1.093	-2.160
H12	-1.051	1.092	1.329
H13	-1.051	1.092	-1.329
H14	1.033	-1.141	-1.249
H15	1.033	-1.141	1.249
H16	-0.535	-1.189	-2.081
H17	-0.535	-1.189	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0962	1.0992	1.5325	1.5325	2.5147	2.5147	2.8851	3.8331	2.1763	2.1763	2.1634	2.1634	2.7936	2.7936	3.4698	3.4698
H2	1.0962		1.7621	2.1750	2.1750	3.4710	3.4710	3.8636	4.8489	2.5362	2.5362	2.4847	2.4847	3.8023	3.8023	4.3119	4.3119
H3	1.0992	1.7621		2.1584	2.1584	2.8036	2.8036	3.3359	4.1356	2.4701	2.4701	3.0639	3.0639	2.6308	2.6308	3.8062	3.8062
C4	1.5325	2.1750	2.1584		2.5206	2.9042	1.5279	2.4414	3.3286	1.0965	3.4772	1.0966	2.8108	3.3105	2.1588	3.8974	2.1678
C5	1.5325	2.1750	2.1584	2.5206		1.5279	2.9042	2.4414	3.3286	3.4772	1.0965	2.8108	1.0966	2.1588	3.3105	2.1678	3.8974
C6	2.5147	3.4710	2.8036	2.9042	1.5279		2.4201	1.4657	2.0408	3.8904	2.1636	3.3202	2.1432	1.1070	2.6968	1.0954	3.3573
C7	2.5147	3.4710	2.8036	1.5279	2.9042	2.4201		1.4657	2.0408	2.1636	3.8904	2.1432	3.3202	2.6968	1.1070	3.3573	1.0954
N8	2.8851	3.8636	3.3359	2.4414	2.4414	1.4657	1.4657		1.0175	3.3943	3.3943	2.6906	2.6906	2.1463	2.1463	2.0886	2.0886
H9	3.8331	4.8489	4.1356	3.3286	3.3286	2.0408	2.0408	1.0175		4.1714	4.1714	3.5971	3.5971	2.4508	2.4508	2.3422	2.3422
H10	2.1763	2.5362	2.4701	1.0965	3.4772	3.8904	2.1636	3.3943	4.1714		4.3198	1.7699	3.8225	4.1093	2.4682	4.9283	2.5118
H11	2.1763	2.5362	2.4701	3.4772	1.0965	2.1636	3.8904	3.3943	4.1714	4.3198		3.8225	1.7699	2.4682	4.1093	2.5118	4.9283
H12	2.1634	2.4847	3.0639	1.0966	2.8108	3.3202	2.1432	2.6906	3.5971	1.7699	3.8225		2.6573	3.9969	3.0554	4.1345	2.4566
H13	2.1634	2.4847	3.0639	2.8108	1.0966	2.1432	3.3202	2.6906	3.5971	3.8225	1.7699	2.6573		3.0554	3.9969	2.4566	4.1345
H14	2.7936	3.8023	2.6308	3.3105	2.1588	1.1070	2.6968	2.1463	2.4508	4.1093	2.4682	3.9969	3.0554		2.4988	1.7756	3.6813
H15	2.7936	3.8023	2.6308	2.1588	3.3105	2.6968	1.1070	2.1463	2.4508	2.4682	4.1093	3.0554	3.9969	2.4988		3.6813	1.7756
H16	3.4698	4.3119	3.8062	3.8974	2.1678	1.0954	3.3573	2.0886	2.3422	4.9283	2.5118	4.1345	2.4566	1.7756	3.6813		4.1618
H17	3.4698	4.3119	3.8062	2.1678	3.8974	3.3573	1.0954	2.0886	2.3422	2.5118	4.9283	2.4566	4.1345	3.6813	1.7756	4.1618

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.510	C1	C4	H10	110.654
C1	C4	H12	109.639	C1	C5	C6	110.510
C1	C5	H11	110.654	C1	C5	H13	109.639
H2	C1	H3	106.761	H2	C1	C4	110.575
H2	C1	C5	110.575	H3	C1	C4	109.089
H3	C1	C5	109.089	C4	C1	C5	110.652
C4	C7	N8	109.265	C4	C7	H15	108.993
C4	C7	H17	110.368	C5	C6	N8	109.265
C5	C6	H14	108.993	C5	C6	H16	110.368
C6	C5	H11	109.971	C6	C5	H13	108.378
C6	N8	C7	111.291	C6	N8	H9	109.205
C7	C4	H10	109.971	C7	C4	H12	108.378
C7	N8	H9	109.205	N8	C6	H14	112.335
N8	C6	H16	108.408	N8	C7	H15	112.335
N8	C7	H17	108.408	H10	C4	H12	107.614
H11	C5	H13	107.614	H14	C6	H16	107.457
H15	C7	H17	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-251.053251
Energy at 298.15K	-251.067712
Nuclear repulsion energy	258.589914

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3303	1.08
2	A'	3146	2953	62.80
3	A'	3137	2944	39.58
4	A'	3130	2938	35.71
5	A'	3089	2899	45.79
6	A'	3081	2892	22.44
7	A'	3077	2888	18.50
8	A'	1568	1472	2.48
9	A'	1554	1458	11.73
10	A'	1549	1454	2.11
11	A'	1444	1356	4.99
12	A'	1433	1345	0.54
13	A'	1380	1295	0.45
14	A'	1323	1242	10.37
15	A'	1239	1163	4.42
16	A'	1088	1021	0.84
17	A'	1053	988	10.00
18	A'	961	902	23.28
19	A'	897	842	40.97
20	A'	850	798	2.29
21	A'	820	769	82.58
22	A'	571	536	1.95
23	A'	447	419	1.01
24	A'	405	380	5.99
25	A'	250	235	4.86
26	A"	3144	2951	27.28
27	A"	3129	2936	61.51
28	A"	3085	2896	12.73
29	A"	3076	2887	25.06
30	A"	1551	1456	4.25
31	A"	1548	1453	4.19
32	A"	1531	1437	8.73
33	A"	1434	1346	0.25
34	A"	1420	1333	2.00
35	A"	1391	1305	1.20
36	A"	1337	1255	0.73
37	A"	1258	1181	12.47
38	A"	1182	1110	14.45
39	A"	1152	1081	1.81
40	A"	1102	1034	3.27
41	A"	980	920	5.14
42	A"	910	854	0.00
43	A"	835	783	0.07
44	A"	463	435	0.93
45	A"	247	232	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35891.6 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33687.8 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 MP3/6-31G*

A	B	C
0.15014	0.14657	0.08459

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	1.322	0.000
H2	0.585	2.417	0.000
H3	1.715	1.066	0.000
C4	-0.008	0.744	1.260
C5	-0.008	0.744	-1.260
C6	-0.008	-0.789	-1.213
C7	-0.008	-0.789	1.213
N8	-0.616	-1.348	0.000
H9	-1.608	-1.111	0.000
H10	0.509	1.095	2.162
H11	0.509	1.095	-2.162
H12	-1.046	1.100	1.328
H13	-1.046	1.100	-1.328
H14	1.027	-1.155	-1.256
H15	1.027	-1.155	1.256
H16	-0.528	-1.206	-2.081
H17	-0.528	-1.206	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0962	1.0992	1.5327	1.5327	2.5206	2.5206	2.9539	3.3175	2.1782	2.1782	2.1623	2.1623	2.8030	2.8030	3.4792	3.4792
H2	1.0962		1.7615	2.1762	2.1762	3.4778	3.4778	3.9519	4.1541	2.5349	2.5349	2.4810	2.4810	3.8115	3.8115	4.3239	4.3239
H3	1.0992	1.7615		2.1582	2.1582	2.8064	2.8064	3.3558	3.9729	2.4757	2.4757	3.0636	3.0636	2.6419	2.6419	3.8113	3.8113
C4	1.5327	2.1762	2.1582		2.5200	2.9091	1.5335	2.5172	2.7556	1.0972	3.4786	1.0994	2.8113	3.3173	2.1625	3.9037	2.1794
C5	1.5327	2.1762	2.1582	2.5200		1.5335	2.9091	2.5172	2.7556	3.4786	1.0972	2.8113	1.0994	2.1625	3.3173	2.1794	3.9037
C6	2.5206	3.4778	2.8064	2.9091	1.5335		2.4251	1.4676	2.0340	3.8992	2.1721	3.3317	2.1581	1.0985	2.7012	1.0956	3.3607
C7	2.5206	3.4778	2.8064	1.5335	2.9091	2.4251		1.4676	2.0340	2.1721	3.8992	2.1581	3.3317	2.7012	1.0985	3.3607	1.0956
N8	2.9539	3.9519	3.3558	2.5172	2.5172	1.4676	1.4676		1.0202	3.4514	3.4514	2.8183	2.8183	2.0771	2.0771	2.0879	2.0879
H9	3.3175	4.1541	3.9729	2.7556	2.7556	2.0340	2.0340	1.0202		3.7454	3.7454	2.6403	2.6403	2.9198	2.9198	2.3466	2.3466
H10	2.1782	2.5349	2.4757	1.0972	3.4786	3.8992	2.1721	3.4514	3.7454		4.3240	1.7641	3.8208	4.1244	2.4806	4.9375	2.5261
H11	2.1782	2.5349	2.4757	3.4786	1.0972	2.1721	3.8992	3.4514	3.7454	4.3240		3.8208	1.7641	2.4806	4.1244	2.5261	4.9375
H12	2.1623	2.4810	3.0636	1.0994	2.8113	3.3317	2.1581	2.8183	2.6403	1.7641	3.8208		2.6566	4.0070	3.0636	4.1486	2.4805
H13	2.1623	2.4810	3.0636	2.8113	1.0994	2.1581	3.3317	2.8183	2.6403	3.8208	1.7641	2.6566		3.0636	4.0070	2.4805	4.1486
H14	2.8030	3.8115	2.6419	3.3173	2.1625	1.0985	2.7012	2.0771	2.9198	4.1244	2.4806	4.0070	3.0636		2.5110	1.7620	3.6819
H15	2.8030	3.8115	2.6419	2.1625	3.3173	2.7012	1.0985	2.0771	2.9198	2.4806	4.1244	3.0636	4.0070	2.5110		3.6819	1.7620
H16	3.4792	4.3239	3.8113	3.9037	2.1794	1.0956	3.3607	2.0879	2.3466	4.9375	2.5261	4.1486	2.4805	1.7620	3.6819		4.1623
H17	3.4792	4.3239	3.8113	2.1794	3.9037	3.3607	1.0956	2.0879	2.3466	2.5261	4.9375	2.4805	4.1486	3.6819	1.7620	4.1623

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.584	C1	C4	H10	110.746
C1	C4	H12	109.367	C1	C5	C6	110.584
C1	C5	H11	110.746	C1	C5	H13	109.367
H2	C1	H3	106.720	H2	C1	C4	110.649
H2	C1	C5	110.649	H3	C1	C4	109.066
H3	C1	C5	109.066	C4	C1	C5	110.589
C4	C7	N8	114.004	C4	C7	H15	109.381
C4	C7	H17	110.887	C5	C6	N8	114.004
C5	C6	H14	109.381	C5	C6	H16	110.887
C6	C5	H11	110.211	C6	C5	H13	108.989
C6	N8	C7	111.422	C6	N8	H9	108.343
C7	C4	H10	110.211	C7	C4	H12	108.989
C7	N8	H9	108.343	N8	C6	H14	107.206
N8	C6	H16	108.210	N8	C7	H15	107.206
N8	C7	H17	108.210	H10	C4	H12	106.852
H11	C5	H13	106.852	H14	C6	H16	106.849
H15	C7	H17	106.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)