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/TZVP

	hartrees
Energy at 0K	-251.914920
Energy at 298.15K	-251.929348
HF Energy	-251.914920
Nuclear repulsion energy	259.790185

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3424	0.16
2	A'	3113	2973	72.68
3	A'	3105	2965	5.07
4	A'	3099	2960	61.37
5	A'	3060	2922	19.68
6	A'	3036	2899	29.86
7	A'	2927	2796	154.90
8	A'	1519	1450	2.97
9	A'	1503	1436	8.38
10	A'	1493	1425	8.60
11	A'	1436	1371	1.92
12	A'	1392	1329	0.75
13	A'	1330	1270	1.06
14	A'	1299	1241	2.53
15	A'	1177	1124	5.06
16	A'	1077	1028	4.69
17	A'	1067	1019	9.21
18	A'	923	882	2.27
19	A'	884	845	13.95
20	A'	835	798	0.37
21	A'	775	740	87.07
22	A'	552	527	22.95
23	A'	442	422	7.88
24	A'	403	385	1.30
25	A'	250	239	1.86
26	A"	3108	2968	15.44
27	A"	3102	2963	82.62
28	A"	3061	2923	28.01
29	A"	2924	2793	28.99
30	A"	1507	1440	0.93
31	A"	1497	1430	2.58
32	A"	1483	1416	6.48
33	A"	1390	1328	0.67
34	A"	1373	1311	21.21
35	A"	1361	1300	7.33
36	A"	1306	1248	2.63
37	A"	1210	1156	7.57
38	A"	1182	1129	3.71
39	A"	1163	1111	13.33
40	A"	1082	1033	1.69
41	A"	992	947	0.70
42	A"	895	855	0.42
43	A"	830	792	0.43
44	A"	455	435	0.90
45	A"	246	235	0.36

Unscaled Zero Point Vibrational Energy (zpe) 35224.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33639.0 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 wB97X-D/TZVP

A	B	C
0.15210	0.14892	0.08522

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.326	0.000
H2	0.561	2.415	0.000
H3	1.701	1.077	0.000
C4	-0.016	0.748	1.258
C5	-0.016	0.748	-1.258
C6	-0.016	-0.776	-1.209
C7	-0.016	-0.776	1.209
N8	-0.686	-1.232	0.000
H9	-0.771	-2.238	0.000
H10	0.511	1.090	2.151
H11	0.511	1.090	-2.151
H12	-1.050	1.095	1.330
H13	-1.050	1.095	-1.330
H14	1.029	-1.132	-1.264
H15	1.029	-1.132	1.264
H16	-0.545	-1.179	-2.075
H17	-0.545	-1.179	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0923	1.0959	1.5287	1.5287	2.5100	2.5100	2.8778	3.8307	2.1678	2.1678	2.1578	2.1578	2.7916	2.7916	3.4593	3.4593
H2	1.0923		1.7578	2.1668	2.1668	3.4612	3.4612	3.8545	4.8407	2.5274	2.5274	2.4714	2.4714	3.7947	3.7947	4.2951	4.2951
H3	1.0959	1.7578		2.1534	2.1534	2.8007	2.8007	3.3213	4.1359	2.4585	2.4585	3.0557	3.0557	2.6326	2.6326	3.8001	3.8001
C4	1.5287	2.1668	2.1534		2.5153	2.8997	1.5246	2.4393	3.3271	1.0927	3.4666	1.0935	2.8080	3.3143	2.1503	3.8860	2.1588
C5	1.5287	2.1668	2.1534	2.5153		1.5246	2.8997	2.4393	3.3271	3.4666	1.0927	2.8080	1.0935	2.1503	3.3143	2.1588	3.8860
C6	2.5100	3.4612	2.8007	2.8997	1.5246		2.4188	1.4561	2.0426	3.8802	2.1558	3.3192	2.1411	1.1048	2.7088	1.0919	3.3515
C7	2.5100	3.4612	2.8007	1.5246	2.8997	2.4188		1.4561	2.0426	2.1558	3.8802	2.1411	3.3192	2.7088	1.1048	3.3515	1.0919
N8	2.8778	3.8545	3.3213	2.4393	2.4393	1.4561	1.4561		1.0101	3.3845	3.3845	2.7043	2.7043	2.1332	2.1332	2.0809	2.0809
H9	3.8307	4.8407	4.1359	3.3271	3.3271	2.0426	2.0426	1.0101		4.1657	4.1657	3.5993	3.5993	2.4625	2.4625	2.3412	2.3412
H10	2.1678	2.5274	2.4585	1.0927	3.4666	3.8802	2.1558	3.3845	4.1657		4.3030	1.7646	3.8154	4.1077	2.4477	4.9122	2.5039
H11	2.1678	2.5274	2.4585	3.4666	1.0927	2.1558	3.8802	3.3845	4.1657	4.3030		3.8154	1.7646	2.4477	4.1077	2.5039	4.9122
H12	2.1578	2.4714	3.0557	1.0935	2.8080	3.3192	2.1411	2.7043	3.5993	1.7646	3.8154		2.6594	4.0011	3.0470	4.1254	2.4455
H13	2.1578	2.4714	3.0557	2.8080	1.0935	2.1411	3.3192	2.7043	3.5993	3.8154	1.7646	2.6594		3.0470	4.0011	2.4455	4.1254
H14	2.7916	3.7947	2.6326	3.3143	2.1503	1.1048	2.7088	2.1332	2.4625	4.1077	2.4477	4.0011	3.0470		2.5289	1.7709	3.6923
H15	2.7916	3.7947	2.6326	2.1503	3.3143	2.7088	1.1048	2.1332	2.4625	2.4477	4.1077	3.0470	4.0011	2.5289		3.6923	1.7709
H16	3.4593	4.2951	3.8001	3.8860	2.1588	1.0919	3.3515	2.0809	2.3412	4.9122	2.5039	4.1254	2.4455	1.7709	3.6923		4.1508
H17	3.4593	4.2951	3.8001	2.1588	3.8860	3.3515	1.0919	2.0809	2.3412	2.5039	4.9122	2.4455	4.1254	3.6923	1.7709	4.1508

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.586	C1	C4	H10	110.473
C1	C4	H12	109.639	C1	C5	C6	110.586
C1	C5	H11	110.473	C1	C5	H13	109.639
H2	C1	H3	106.895	H2	C1	C4	110.416
H2	C1	C5	110.416	H3	C1	C4	109.154
H3	C1	C5	109.154	C4	C1	C5	110.715
C4	C7	N8	109.824	C4	C7	H15	108.682
C4	C7	H17	110.096	C5	C6	N8	109.824
C5	C6	H14	108.682	C5	C6	H16	110.096
C6	C5	H11	109.815	C6	C5	H13	108.615
C6	N8	C7	112.313	C6	N8	H9	110.529
C7	C4	H10	109.815	C7	C4	H12	108.615
C7	N8	H9	110.529	N8	C6	H14	112.091
N8	C6	H16	108.665	N8	C7	H15	112.091
N8	C7	H17	108.665	H10	C4	H12	107.643
H11	C5	H13	107.643	H14	C6	H16	107.449
H15	C7	H17	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	H	0.133
3	H	0.107
4	C	-0.218
5	C	-0.218
6	C	-0.222
7	C	-0.222
8	N	-0.263
9	H	0.205
10	H	0.124
11	H	0.124
12	H	0.113
13	H	0.113
14	H	0.097
15	H	0.097
16	H	0.126
17	H	0.126

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

	x	y	z	Total
	0.769	-0.472	0.000	0.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.527	-0.128	0.000
y	-0.128	-36.430	0.000
z	0.000	0.000	-37.928

Traceless
	x	y	z
x	-4.348	-0.128	0.000
y	-0.128	3.297	0.000
z	0.000	0.000	1.051

Polar
3z²-r²	2.102
x²-y²	-5.097
xy	-0.128
xz	0.000
yz	0.000

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

	x	y	z
x	8.864	0.237	0.000
y	0.237	9.668	0.000
z	0.000	0.000	10.095

<r²> (average value of r²) Å²

<r²>	157.354
(<r²>)^1/2	12.544

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-251.914180
Energy at 298.15K	-251.928559
HF Energy	-251.914180
Nuclear repulsion energy	259.361276

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3388	0.27
2	A'	3109	2969	52.97
3	A'	3100	2960	49.08
4	A'	3095	2956	50.24
5	A'	3043	2906	94.06
6	A'	3039	2902	5.24
7	A'	3035	2898	11.84
8	A'	1511	1443	3.03
9	A'	1497	1430	12.51
10	A'	1494	1426	5.01
11	A'	1411	1348	3.44
12	A'	1391	1328	2.67
13	A'	1353	1292	0.18
14	A'	1295	1237	7.07
15	A'	1200	1146	2.14
16	A'	1064	1016	1.88
17	A'	1029	982	8.19
18	A'	929	887	4.14
19	A'	877	837	34.74
20	A'	830	793	1.21
21	A'	764	730	114.74
22	A'	560	535	2.92
23	A'	445	425	1.05
24	A'	392	374	7.00
25	A'	245	234	5.31
26	A"	3107	2967	41.45
27	A"	3093	2954	68.57
28	A"	3041	2904	0.04
29	A"	3034	2898	40.73
30	A"	1510	1442	7.97
31	A"	1491	1424	6.24
32	A"	1483	1417	5.86
33	A"	1392	1330	0.64
34	A"	1379	1317	1.34
35	A"	1360	1298	1.48
36	A"	1311	1252	0.65
37	A"	1237	1181	14.85
38	A"	1152	1100	18.18
39	A"	1139	1088	0.02
40	A"	1082	1034	2.55
41	A"	964	920	4.44
42	A"	888	848	0.15
43	A"	817	780	0.08
44	A"	461	440	0.81
45	A"	233	223	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35212.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33628.2 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/TZVP

A	B	C
0.15091	0.14758	0.08500

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.321	0.000
H2	0.576	2.411	0.000
H3	1.707	1.068	0.000
C4	-0.008	0.742	1.258
C5	-0.008	0.742	-1.258
C6	-0.008	-0.787	-1.210
C7	-0.008	-0.787	1.210
N8	-0.610	-1.342	0.000
H9	-1.603	-1.135	0.000
H10	0.510	1.090	2.156
H11	0.510	1.090	-2.156
H12	-1.042	1.097	1.330
H13	-1.042	1.097	-1.330
H14	1.025	-1.149	-1.256
H15	1.025	-1.149	1.256
H16	-0.525	-1.204	-2.077
H17	-0.525	-1.204	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0925	1.0961	1.5287	1.5287	2.5156	2.5156	2.9415	3.3257	2.1719	2.1719	2.1563	2.1563	2.7975	2.7975	3.4706	3.4706
H2	1.0925		1.7557	2.1704	2.1704	3.4694	3.4694	3.9363	4.1622	2.5294	2.5294	2.4733	2.4733	3.8022	3.8022	4.3124	4.3124
H3	1.0961	1.7557		2.1512	2.1512	2.8011	2.8011	3.3428	3.9754	2.4654	2.4654	3.0540	3.0540	2.6377	2.6377	3.8020	3.8020
C4	1.5287	2.1704	2.1512		2.5158	2.9035	1.5298	2.5075	2.7656	1.0934	3.4701	1.0961	2.8095	3.3112	2.1548	3.8956	2.1735
C5	1.5287	2.1704	2.1512	2.5158		1.5298	2.9035	2.5075	2.7656	3.4701	1.0934	2.8095	1.0961	2.1548	3.3112	2.1735	3.8956
C6	2.5156	3.4694	2.8011	2.9035	1.5298		2.4206	1.4612	2.0320	3.8886	2.1645	3.3275	2.1526	1.0957	2.6986	1.0920	3.3539
C7	2.5156	3.4694	2.8011	1.5298	2.9035	2.4206		1.4612	2.0320	2.1645	3.8886	2.1526	3.3275	2.6986	1.0957	3.3539	1.0920
N8	2.9415	3.9363	3.3428	2.5075	2.5075	1.4612	1.4612		1.0142	3.4373	3.4373	2.8113	2.8113	2.0711	2.0711	2.0835	2.0835
H9	3.3257	4.1622	3.9754	2.7656	2.7656	2.0320	2.0320	1.0142		3.7498	3.7498	2.6576	2.6576	2.9129	2.9129	2.3412	2.3412
H10	2.1719	2.5294	2.4654	1.0934	3.4701	3.8886	2.1645	3.4373	3.7498		4.3113	1.7587	3.8159	4.1131	2.4669	4.9243	2.5175
H11	2.1719	2.5294	2.4654	3.4701	1.0934	2.1645	3.8886	3.4373	3.7498	4.3113		3.8159	1.7587	2.4669	4.1131	2.5175	4.9243
H12	2.1563	2.4733	3.0540	1.0961	2.8095	3.3275	2.1526	2.8113	2.6576	1.7587	3.8159		2.6599	4.0010	3.0536	4.1435	2.4735
H13	2.1563	2.4733	3.0540	2.8095	1.0961	2.1526	3.3275	2.8113	2.6576	3.8159	1.7587	2.6599		3.0536	4.0010	2.4735	4.1435
H14	2.7975	3.8022	2.6377	3.3112	2.1548	1.0957	2.6986	2.0711	2.9129	4.1131	2.4669	4.0010	3.0536		2.5125	1.7552	3.6768
H15	2.7975	3.8022	2.6377	2.1548	3.3112	2.6986	1.0957	2.0711	2.9129	2.4669	4.1131	3.0536	4.0010	2.5125		3.6768	1.7552
H16	3.4706	4.3124	3.8020	3.8956	2.1735	1.0920	3.3539	2.0835	2.3412	4.9243	2.5175	4.1435	2.4735	1.7552	3.6768		4.1544
H17	3.4706	4.3124	3.8020	2.1735	3.8956	3.3539	1.0920	2.0835	2.3412	2.5175	4.9243	2.4735	4.1435	3.6768	1.7552	4.1544

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.663	C1	C4	H10	110.752
C1	C4	H12	109.361	C1	C5	C6	110.663
C1	C5	H11	110.752	C1	C5	H13	109.361
H2	C1	H3	106.682	H2	C1	C4	110.684
H2	C1	C5	110.684	H3	C1	C4	108.969
H3	C1	C5	108.969	C4	C1	C5	110.739
C4	C7	N8	113.911	C4	C7	H15	109.188
C4	C7	H17	110.890	C5	C6	N8	113.911
C5	C6	H14	109.188	C5	C6	H16	110.890
C6	C5	H11	110.090	C6	C5	H13	108.998
C6	N8	C7	111.852	C6	N8	H9	109.011
C7	C4	H10	110.090	C7	C4	H12	108.998
C7	N8	H9	109.011	N8	C6	H14	107.327
N8	C6	H16	108.522	N8	C7	H15	107.327
N8	C7	H17	108.522	H10	C4	H12	106.883
H11	C5	H13	106.883	H14	C6	H16	106.698
H15	C7	H17	106.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.130
3	H	0.114
4	C	-0.235
5	C	-0.235
6	C	-0.259
7	C	-0.259
8	N	-0.221
9	H	0.190
10	H	0.124
11	H	0.124
12	H	0.108
13	H	0.108
14	H	0.123
15	H	0.123
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	-0.255	1.243	0.000	1.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.987	-0.299	0.000
y	-0.299	-43.841	0.000
z	0.000	0.000	-37.850

Traceless
	x	y	z
x	3.859	-0.299	0.000
y	-0.299	-6.423	0.000
z	0.000	0.000	2.564

Polar
3z²-r²	5.129
x²-y²	6.854
xy	-0.299
xz	0.000
yz	0.000

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

	x	y	z
x	8.917	0.248	0.000
y	0.248	9.415	0.000
z	0.000	0.000	10.087

<r²> (average value of r²) Å²

<r²>	157.788
(<r²>)^1/2	12.561

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)