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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-251.831749
Energy at 298.15K	-251.846154
HF Energy	-251.831749
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3386	0.70
2	A'	3128	2967	74.57
3	A'	3116	2955	7.54
4	A'	3112	2951	64.20
5	A'	3074	2916	16.61
6	A'	3049	2892	31.44
7	A'	2939	2788	149.02
8	A'	1546	1466	2.81
9	A'	1530	1451	7.06
10	A'	1518	1440	7.83
11	A'	1456	1381	3.92
12	A'	1406	1334	0.11
13	A'	1340	1271	0.67
14	A'	1310	1243	3.78
15	A'	1187	1126	6.55
16	A'	1085	1030	5.49
17	A'	1072	1017	8.41
18	A'	933	885	1.41
19	A'	892	846	18.17
20	A'	841	798	0.40
21	A'	796	755	85.78
22	A'	553	525	19.98
23	A'	441	418	7.99
24	A'	407	386	1.36
25	A'	250	237	1.52
26	A"	3123	2962	17.11
27	A"	3113	2953	86.13
28	A"	3074	2916	29.34
29	A"	2934	2783	26.89
30	A"	1533	1454	0.81
31	A"	1516	1438	0.39
32	A"	1507	1429	6.04
33	A"	1407	1335	0.73
34	A"	1389	1317	30.81
35	A"	1372	1301	4.56
36	A"	1316	1248	3.91
37	A"	1220	1157	8.34
38	A"	1189	1128	4.16
39	A"	1175	1115	10.50
40	A"	1087	1031	1.55
41	A"	998	947	0.84
42	A"	901	854	0.29
43	A"	834	791	0.32
44	A"	455	432	0.84
45	A"	246	234	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35470.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 33643.9 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 wB97X-D/6-31G*

A	B	C
0.15161	0.14834	0.08501

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.328	0.000
H2	0.563	2.422	0.000
H3	1.706	1.079	0.000
C4	-0.015	0.749	1.261
C5	-0.015	0.749	-1.261
C6	-0.015	-0.779	-1.209
C7	-0.015	-0.779	1.209
N8	-0.693	-1.228	0.000
H9	-0.771	-2.239	0.000
H10	0.513	1.091	2.158
H11	0.513	1.091	-2.158
H12	-1.053	1.095	1.332
H13	-1.053	1.095	-1.332
H14	1.033	-1.136	-1.266
H15	1.033	-1.136	1.266
H16	-0.546	-1.185	-2.077
H17	-0.546	-1.185	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0960	1.0994	1.5325	1.5325	2.5154	2.5154	2.8813	3.8353	2.1745	2.1745	2.1637	2.1637	2.7993	2.7993	3.4685	3.4685
H2	1.0960		1.7637	2.1735	2.1735	3.4705	3.4705	3.8604	4.8488	2.5360	2.5360	2.4796	2.4796	3.8061	3.8061	4.3080	4.3080
H3	1.0994	1.7637		2.1590	2.1590	2.8068	2.8068	3.3287	4.1414	2.4660	2.4660	3.0643	3.0643	2.6390	2.6390	3.8099	3.8099
C4	1.5325	2.1735	2.1590		2.5212	2.9042	1.5284	2.4405	3.3300	1.0963	3.4762	1.0969	2.8144	3.3217	2.1567	3.8939	2.1654
C5	1.5325	2.1735	2.1590	2.5212		1.5284	2.9042	2.4405	3.3300	3.4762	1.0963	2.8144	1.0969	2.1567	3.3217	2.1654	3.8939
C6	2.5154	3.4705	2.8068	2.9042	1.5284		2.4188	1.4575	2.0415	3.8880	2.1626	3.3242	2.1460	1.1085	2.7115	1.0955	3.3539
C7	2.5154	3.4705	2.8068	1.5284	2.9042	2.4188		1.4575	2.0415	2.1626	3.8880	2.1460	3.3242	2.7115	1.1085	3.3539	1.0955
N8	2.8813	3.8604	3.3287	2.4405	2.4405	1.4575	1.4575		1.0143	3.3900	3.3900	2.7023	2.7023	2.1422	2.1422	2.0828	2.0828
H9	3.8353	4.8488	4.1414	3.3300	3.3300	2.0415	2.0415	1.0143		4.1714	4.1714	3.6019	3.6019	2.4645	2.4645	2.3401	2.3401
H10	2.1745	2.5360	2.4660	1.0963	3.4762	3.8880	2.1626	3.3900	4.1714		4.3161	1.7708	3.8257	4.1177	2.4554	4.9236	2.5123
H11	2.1745	2.5360	2.4660	3.4762	1.0963	2.1626	3.8880	3.3900	4.1714	4.3161		3.8257	1.7708	2.4554	4.1177	2.5123	4.9236
H12	2.1637	2.4796	3.0643	1.0969	2.8144	3.3242	2.1460	2.7023	3.6019	1.7708	3.8257		2.6646	4.0101	3.0555	4.1330	2.4521
H13	2.1637	2.4796	3.0643	2.8144	1.0969	2.1460	3.3242	2.7023	3.6019	3.8257	1.7708	2.6646		3.0555	4.0101	2.4521	4.1330
H14	2.7993	3.8061	2.6390	3.3217	2.1567	1.1085	2.7115	2.1422	2.4645	4.1177	2.4554	4.0101	3.0555		2.5315	1.7758	3.6973
H15	2.7993	3.8061	2.6390	2.1567	3.3217	2.7115	1.1085	2.1422	2.4645	2.4554	4.1177	3.0555	4.0101	2.5315		3.6973	1.7758
H16	3.4685	4.3080	3.8099	3.8939	2.1654	1.0955	3.3539	2.0828	2.3401	4.9236	2.5123	4.1330	2.4521	1.7758	3.6973		4.1543
H17	3.4685	4.3080	3.8099	2.1654	3.8939	3.3539	1.0955	2.0828	2.3401	2.5123	4.9236	2.4521	4.1330	3.6973	1.7758	4.1543

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.526	C1	C4	H10	110.521
C1	C4	H12	109.635	C1	C5	C6	110.526
C1	C5	H11	110.521	C1	C5	H13	109.635
H2	C1	H3	106.902	H2	C1	C4	110.459
H2	C1	C5	110.459	H3	C1	C4	109.123
H3	C1	C5	109.123	C4	C1	C5	110.682
C4	C7	N8	109.620	C4	C7	H15	108.699
C4	C7	H17	110.133	C5	C6	N8	109.620
C5	C6	H14	108.699	C5	C6	H16	110.133
C6	C5	H11	109.864	C6	C5	H13	108.541
C6	N8	C7	112.159	C6	N8	H9	110.072
C7	C4	H10	109.864	C7	C4	H12	108.541
C7	N8	H9	110.072	N8	C6	H14	112.491
N8	C6	H16	108.507	N8	C7	H15	112.491
N8	C7	H17	108.507	H10	C4	H12	107.685
H11	C5	H13	107.685	H14	C6	H16	107.359
H15	C7	H17	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	H	0.158
3	H	0.146
4	C	-0.297
5	C	-0.297
6	C	-0.166
7	C	-0.166
8	N	-0.574
9	H	0.314
10	H	0.152
11	H	0.152
12	H	0.163
13	H	0.163
14	H	0.122
15	H	0.122
16	H	0.159
17	H	0.159

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.741	-0.505	0.000	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.819	-0.137	0.000
y	-0.137	-35.875	0.000
z	0.000	0.000	-37.501

Traceless
	x	y	z
x	-4.131	-0.137	0.000
y	-0.137	3.285	0.000
z	0.000	0.000	0.846

Polar
3z²-r²	1.692
x²-y²	-4.944
xy	-0.137
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.804	0.276	0.000
y	0.276	8.673	0.000
z	0.000	0.000	9.108

<r²> (average value of r²) Å²

<r²>	157.423
(<r²>)^1/2	12.547

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-251.831400
Energy at 298.15K	-251.845766
HF Energy	-251.831400
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3348	1.52
2	A'	3122	2961	61.51
3	A'	3113	2952	49.18
4	A'	3108	2948	46.81
5	A'	3058	2900	73.64
6	A'	3052	2895	23.85
7	A'	3048	2891	16.29
8	A'	1538	1459	2.47
9	A'	1523	1444	11.41
10	A'	1519	1441	3.83
11	A'	1427	1353	5.50
12	A'	1407	1334	1.48
13	A'	1365	1295	0.17
14	A'	1305	1238	9.71
15	A'	1212	1150	3.58
16	A'	1071	1016	0.80
17	A'	1033	979	9.67
18	A'	941	893	13.32
19	A'	885	839	46.34
20	A'	836	793	1.72
21	A'	797	756	98.51
22	A'	562	533	2.05
23	A'	444	421	1.07
24	A'	398	378	6.34
25	A'	249	236	4.76
26	A"	3120	2959	39.35
27	A"	3106	2946	70.67
28	A"	3054	2897	6.70
29	A"	3048	2891	37.54
30	A"	1528	1449	6.74
31	A"	1517	1439	5.66
32	A"	1507	1430	4.82
33	A"	1407	1334	1.25
34	A"	1395	1323	2.60
35	A"	1370	1299	0.70
36	A"	1319	1252	1.14
37	A"	1247	1183	15.88
38	A"	1163	1103	16.99
39	A"	1142	1083	0.59
40	A"	1087	1031	2.21
41	A"	968	918	5.08
42	A"	893	847	0.07
43	A"	820	778	0.05
44	A"	461	437	0.92
45	A"	234	222	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35462.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 33635.8 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 wB97X-D/6-31G*

A	B	C
0.15045	0.14676	0.08469

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.325	0.000
H2	0.578	2.419	0.000
H3	1.712	1.071	0.000
C4	-0.008	0.744	1.261
C5	-0.008	0.744	-1.261
C6	-0.008	-0.790	-1.211
C7	-0.008	-0.790	1.211
N8	-0.610	-1.347	0.000
H9	-1.604	-1.125	0.000
H10	0.510	1.094	2.162
H11	0.510	1.094	-2.162
H12	-1.046	1.100	1.332
H13	-1.046	1.100	-1.332
H14	1.028	-1.153	-1.256
H15	1.028	-1.153	1.256
H16	-0.528	-1.209	-2.080
H17	-0.528	-1.209	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0962	1.0995	1.5327	1.5327	2.5220	2.5220	2.9510	3.3235	2.1783	2.1783	2.1622	2.1622	2.8052	2.8052	3.4803	3.4803
H2	1.0962		1.7611	2.1772	2.1772	3.4796	3.4796	3.9497	4.1623	2.5369	2.5369	2.4811	2.4811	3.8137	3.8137	4.3257	4.3257
H3	1.0995	1.7611		2.1573	2.1573	2.8083	2.8083	3.3525	3.9769	2.4735	2.4735	3.0629	3.0629	2.6446	2.6446	3.8128	3.8128
C4	1.5327	2.1772	2.1573		2.5215	2.9089	1.5344	2.5150	2.7621	1.0969	3.4794	1.0996	2.8157	3.3178	2.1619	3.9040	2.1804
C5	1.5327	2.1772	2.1573	2.5215		1.5344	2.9089	2.5150	2.7621	3.4794	1.0969	2.8157	1.0996	2.1619	3.3178	2.1804	3.9040
C6	2.5220	3.4796	2.8083	2.9089	1.5344		2.4220	1.4629	2.0311	3.8979	2.1727	3.3341	2.1591	1.0990	2.7004	1.0955	3.3577
C7	2.5220	3.4796	2.8083	1.5344	2.9089	2.4220		1.4629	2.0311	2.1727	3.8979	2.1591	3.3341	2.7004	1.0990	3.3577	1.0955
N8	2.9510	3.9497	3.3525	2.5150	2.5150	1.4629	1.4629		1.0182	3.4480	3.4480	2.8201	2.8201	2.0733	2.0733	2.0859	2.0859
H9	3.3235	4.1623	3.9769	2.7621	2.7621	2.0311	2.0311	1.0182		3.7505	3.7505	2.6526	2.6526	2.9162	2.9162	2.3430	2.3430
H10	2.1783	2.5369	2.4735	1.0969	3.4794	3.8979	2.1727	3.4480	3.7505		4.3240	1.7636	3.8253	4.1232	2.4777	4.9367	2.5270
H11	2.1783	2.5369	2.4735	3.4794	1.0969	2.1727	3.8979	3.4480	3.7505	4.3240		3.8253	1.7636	2.4777	4.1232	2.5270	4.9367
H12	2.1622	2.4811	3.0629	1.0996	2.8157	3.3341	2.1591	2.8201	2.6526	1.7636	3.8253		2.6648	4.0098	3.0634	4.1521	2.4811
H13	2.1622	2.4811	3.0629	2.8157	1.0996	2.1591	3.3341	2.8201	2.6526	3.8253	1.7636	2.6648		3.0634	4.0098	2.4811	4.1521
H14	2.8052	3.8137	2.6446	3.3178	2.1619	1.0990	2.7004	2.0733	2.9162	4.1232	2.4777	4.0098	3.0634		2.5120	1.7612	3.6810
H15	2.8052	3.8137	2.6446	2.1619	3.3178	2.7004	1.0990	2.0733	2.9162	2.4777	4.1232	3.0634	4.0098	2.5120		3.6810	1.7612
H16	3.4803	4.3257	3.8128	3.9040	2.1804	1.0955	3.3577	2.0859	2.3430	4.9367	2.5270	4.1521	2.4811	1.7612	3.6810		4.1592
H17	3.4803	4.3257	3.8128	2.1804	3.9040	3.3577	1.0955	2.0859	2.3430	2.5270	4.9367	2.4811	4.1521	3.6810	1.7612	4.1592

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.621	C1	C4	H10	110.771
C1	C4	H12	109.345	C1	C5	C6	110.621
C1	C5	H11	110.771	C1	C5	H13	109.345
H2	C1	H3	106.659	H2	C1	C4	110.725
H2	C1	C5	110.725	H3	C1	C4	108.969
H3	C1	C5	108.969	C4	C1	C5	110.678
C4	C7	N8	114.069	C4	C7	H15	109.239
C4	C7	H17	110.897	C5	C6	N8	114.069
C5	C6	H14	109.239	C5	C6	H16	110.897
C6	C5	H11	110.205	C6	C5	H13	108.991
C6	N8	C7	111.755	C6	N8	H9	108.568
C7	C4	H10	110.205	C7	C4	H12	108.991
C7	N8	H9	108.568	N8	C6	H14	107.198
N8	C6	H16	108.380	N8	C7	H15	107.198
N8	C7	H17	108.380	H10	C4	H12	106.813
H11	C5	H13	106.813	H14	C6	H16	106.743
H15	C7	H17	106.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	H	0.158
3	H	0.149
4	C	-0.309
5	C	-0.309
6	C	-0.184
7	C	-0.184
8	N	-0.551
9	H	0.302
10	H	0.155
11	H	0.155
12	H	0.143
13	H	0.143
14	H	0.156
15	H	0.156
16	H	0.162
17	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.272	1.216	0.000	1.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.464	-0.358	0.000
y	-0.358	-43.222	0.000
z	0.000	0.000	-37.458

Traceless
	x	y	z
x	3.876	-0.358	0.000
y	-0.358	-6.261	0.000
z	0.000	0.000	2.386

Polar
3z²-r²	4.771
x²-y²	6.758
xy	-0.358
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.093	0.213	0.000
y	0.213	8.209	0.000
z	0.000	0.000	9.112

<r²> (average value of r²) Å²

<r²>	157.969
(<r²>)^1/2	12.569

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)