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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.782051
Energy at 298.15K	-251.796199
Nuclear repulsion energy	256.222578

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3397	0.64
2	A'	3000	2994	90.72
3	A'	2991	2985	9.82
4	A'	2984	2978	62.99
5	A'	2952	2947	17.45
6	A'	2935	2930	31.54
7	A'	2819	2813	175.77
8	A'	1450	1447	1.23
9	A'	1435	1432	7.02
10	A'	1428	1425	6.37
11	A'	1356	1353	2.99
12	A'	1322	1320	0.05
13	A'	1259	1256	0.66
14	A'	1238	1236	3.03
15	A'	1123	1121	3.68
16	A'	1027	1025	7.27
17	A'	1010	1008	2.48
18	A'	874	873	2.97
19	A'	834	832	8.12
20	A'	792	790	0.32
21	A'	728	726	77.53
22	A'	531	530	20.23
23	A'	421	421	6.86
24	A'	381	381	1.08
25	A'	238	237	1.29
26	A"	2994	2989	7.74
27	A"	2990	2984	93.42
28	A"	2953	2947	35.96
29	A"	2812	2807	39.60
30	A"	1438	1436	0.12
31	A"	1429	1426	0.80
32	A"	1420	1417	4.33
33	A"	1319	1316	0.67
34	A"	1305	1303	6.97
35	A"	1288	1285	17.03
36	A"	1244	1242	2.75
37	A"	1137	1135	5.96
38	A"	1122	1120	3.73
39	A"	1075	1073	17.36
40	A"	1025	1023	3.60
41	A"	944	942	0.62
42	A"	849	848	0.19
43	A"	789	787	0.97
44	A"	441	440	0.78
45	A"	237	236	0.29

Unscaled Zero Point Vibrational Energy (zpe) 33670.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33606.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.14755	0.14521	0.08283

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.345	0.000
H2	0.551	2.449	0.000
H3	1.718	1.107	0.000
C4	-0.013	0.756	1.276
C5	-0.013	0.756	-1.276
C6	-0.013	-0.786	-1.229
C7	-0.013	-0.786	1.229
N8	-0.701	-1.244	0.000
H9	-0.773	-2.266	0.000
H10	0.530	1.099	2.178
H11	0.530	1.099	-2.178
H12	-1.059	1.109	1.362
H13	-1.059	1.109	-1.362
H14	1.044	-1.150	-1.279
H15	1.044	-1.150	1.279
H16	-0.550	-1.202	-2.102
H17	-0.550	-1.202	2.102

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1067	1.1097	1.5478	1.5478	2.5442	2.5442	2.9133	3.8756	2.1941	2.1941	2.1864	2.1864	2.8334	2.8334	3.5082	3.5082
H2	1.1067		1.7780	2.1939	2.1939	3.5063	3.5063	3.8993	4.8970	2.5619	2.5619	2.4988	2.4988	3.8507	3.8507	4.3540	4.3540
H3	1.1097	1.7780		2.1798	2.1798	2.8452	2.8452	3.3740	4.1936	2.4812	2.4812	3.0938	3.0938	2.6806	2.6806	3.8595	3.8595
C4	1.5478	2.1939	2.1798		2.5527	2.9418	1.5431	2.4702	3.3671	1.1070	3.5134	1.1074	2.8603	3.3586	2.1795	3.9411	2.1915
C5	1.5478	2.1939	2.1798	2.5527		1.5431	2.9418	2.4702	3.3671	3.5134	1.1070	2.8603	1.1074	2.1795	3.3586	2.1915	3.9411
C6	2.5442	3.5063	2.8452	2.9418	1.5431		2.4575	1.4807	2.0678	3.9314	2.1800	3.3765	2.1692	1.1194	2.7459	1.1058	3.3989
C7	2.5442	3.5063	2.8452	1.5431	2.9418	2.4575		1.4807	2.0678	2.1800	3.9314	2.1692	3.3765	2.7459	1.1194	3.3989	1.1058
N8	2.9133	3.8993	3.3740	2.4702	2.4702	1.4807	1.4807		1.0244	3.4278	3.4278	2.7425	2.7425	2.1661	2.1661	2.1075	2.1075
H9	3.8756	4.8970	4.1936	3.3671	3.3671	2.0678	2.0678	1.0244		4.2149	4.2149	3.6508	3.6508	2.4869	2.4869	2.3661	2.3661
H10	2.1941	2.5619	2.4812	1.1070	3.5134	3.9314	2.1800	3.4278	4.2149		4.3556	1.7860	3.8803	4.1563	2.4762	4.9776	2.5433
H11	2.1941	2.5619	2.4812	3.5134	1.1070	2.1800	3.9314	3.4278	4.2149	4.3556		3.8803	1.7860	2.4762	4.1563	2.5433	4.9776
H12	2.1864	2.4988	3.0938	1.1074	2.8603	3.3765	2.1692	2.7425	3.6508	1.7860	3.8803		2.7245	4.0626	3.0879	4.1952	2.4795
H13	2.1864	2.4988	3.0938	2.8603	1.1074	2.1692	3.3765	2.7425	3.6508	3.8803	1.7860	2.7245		3.0879	4.0626	2.4795	4.1952
H14	2.8334	3.8507	2.6806	3.3586	2.1795	1.1194	2.7459	2.1661	2.4869	4.1563	2.4762	4.0626	3.0879		2.5583	1.7947	3.7382
H15	2.8334	3.8507	2.6806	2.1795	3.3586	2.7459	1.1194	2.1661	2.4869	2.4762	4.1563	3.0879	4.0626	2.5583		3.7382	1.7947
H16	3.5082	4.3540	3.8595	3.9411	2.1915	1.1058	3.3989	2.1075	2.3661	4.9776	2.5433	4.1952	2.4795	1.7947	3.7382		4.2034
H17	3.5082	4.3540	3.8595	2.1915	3.9411	3.3989	1.1058	2.1075	2.3661	2.5433	4.9776	2.4795	4.1952	3.7382	1.7947	4.2034

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.795	C1	C4	H10	110.370
C1	C4	H12	109.746	C1	C5	C6	110.795
C1	C5	H11	110.370	C1	C5	H13	109.746
H2	C1	H3	106.681	H2	C1	C4	110.371
H2	C1	C5	110.371	H3	C1	C4	109.103
H3	C1	C5	109.103	C4	C1	C5	111.095
C4	C7	N8	109.537	C4	C7	H15	108.847
C4	C7	H17	110.564	C5	C6	N8	109.537
C5	C6	H14	108.847	C5	C6	H16	110.564
C6	C5	H11	109.594	C6	C5	H13	108.740
C6	N8	C7	112.162	C6	N8	H9	109.922
C7	C4	H10	109.594	C7	C4	H12	108.740
C7	N8	H9	109.922	N8	C6	H14	112.092
N8	C6	H16	108.267	N8	C7	H15	112.092
N8	C7	H17	108.267	H10	C4	H12	107.521
H11	C5	H13	107.521	H14	C6	H16	107.521
H15	C7	H17	107.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.986
2	H	-0.486
3	H	-0.559
4	C	1.128
5	C	1.128
6	C	1.219
7	C	1.219
8	N	-0.150
9	H	-0.190
10	H	-0.483
11	H	-0.483
12	H	-0.540
13	H	-0.540
14	H	-0.528
15	H	-0.528
16	H	-0.595
17	H	-0.595

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

	x	y	z	Total
	0.706	-0.399	0.000	0.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.784	-0.154	0.000
y	-0.154	-37.907	0.000
z	0.000	0.000	-39.343

Traceless
	x	y	z
x	-4.159	-0.154	0.000
y	-0.154	3.157	0.000
z	0.000	0.000	1.002

Polar
3z²-r²	2.005
x²-y²	-4.877
xy	-0.154
xz	0.000
yz	0.000

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

	x	y	z
x	10.403	0.343	0.000
y	0.343	11.166	0.000
z	0.000	0.000	11.699

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.780546
Energy at 298.15K	-251.794602
Nuclear repulsion energy	255.688575

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3360	2.98
2	A'	2995	2989	63.91
3	A'	2985	2979	60.21
4	A'	2975	2969	70.61
5	A'	2935	2930	63.55
6	A'	2932	2926	20.03
7	A'	2930	2925	13.98
8	A'	1445	1442	2.04
9	A'	1428	1425	7.41
10	A'	1426	1423	3.61
11	A'	1334	1332	4.17
12	A'	1319	1317	1.47
13	A'	1283	1281	0.11
14	A'	1228	1226	5.85
15	A'	1145	1142	1.81
16	A'	1005	1003	1.28
17	A'	975	973	5.66
18	A'	879	878	7.66
19	A'	823	822	22.67
20	A'	785	784	1.83
21	A'	710	708	99.21
22	A'	534	533	3.17
23	A'	423	422	0.97
24	A'	364	363	5.89
25	A'	225	225	4.98
26	A"	2994	2988	44.12
27	A"	2973	2968	81.97
28	A"	2933	2927	1.95
29	A"	2926	2921	53.48
30	A"	1438	1435	4.16
31	A"	1424	1421	4.82
32	A"	1414	1412	2.61
33	A"	1320	1318	1.72
34	A"	1307	1304	1.19
35	A"	1292	1290	0.78
36	A"	1250	1248	1.14
37	A"	1158	1156	10.74
38	A"	1083	1081	1.67
39	A"	1058	1056	17.43
40	A"	1024	1022	6.13
41	A"	915	913	3.18
42	A"	839	837	0.03
43	A"	774	773	0.43
44	A"	443	442	0.77
45	A"	221	221	0.09

Unscaled Zero Point Vibrational Energy (zpe) 33617.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33553.9 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 BLYP/aug-cc-pVDZ

A	B	C
0.14652	0.14348	0.08245

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.340	0.000
H2	0.571	2.445	0.000
H3	1.725	1.093	0.000
C4	-0.009	0.754	1.276
C5	-0.009	0.754	-1.276
C6	-0.009	-0.796	-1.231
C7	-0.009	-0.796	1.231
N8	-0.604	-1.368	0.000
H9	-1.615	-1.189	0.000
H10	0.526	1.105	2.180
H11	0.526	1.105	-2.180
H12	-1.055	1.116	1.359
H13	-1.055	1.116	-1.359
H14	1.036	-1.164	-1.293
H15	1.036	-1.164	1.293
H16	-0.551	-1.213	-2.100
H17	-0.551	-1.213	2.100

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1067	1.1098	1.5479	1.5479	2.5502	2.5502	2.9820	3.3907	2.1963	2.1963	2.1865	2.1865	2.8458	2.8458	3.5155	3.5155
H2	1.1067		1.7770	2.1958	2.1958	3.5144	3.5144	3.9900	4.2405	2.5595	2.5595	2.5014	2.5014	3.8616	3.8616	4.3647	4.3647
H3	1.1098	1.7770		2.1794	2.1794	2.8446	2.8446	3.3888	4.0456	2.4886	2.4886	3.0946	3.0946	2.6913	2.6913	3.8617	3.8617
C4	1.5479	2.1958	2.1794		2.5511	2.9472	1.5502	2.5467	2.8252	1.1083	3.5147	1.1097	2.8575	3.3717	2.1845	3.9448	2.2010
C5	1.5479	2.1958	2.1794	2.5511		1.5502	2.9472	2.5467	2.8252	3.5147	1.1083	2.8575	1.1097	2.1845	3.3717	2.2010	3.9448
C6	2.5502	3.5144	2.8446	2.9472	1.5502		2.4628	1.4827	2.0618	3.9420	2.1907	3.3847	2.1823	1.1098	2.7568	1.1061	3.4014
C7	2.5502	3.5144	2.8446	1.5502	2.9472	2.4628		1.4827	2.0618	2.1907	3.9420	2.1823	3.3847	2.7568	1.1098	3.4014	1.1061
N8	2.9820	3.9900	3.3888	2.5467	2.5467	1.4827	1.4827		1.0274	3.4855	3.4855	2.8672	2.8672	2.0980	2.0980	2.1068	2.1068
H9	3.3907	4.2405	4.0456	2.8252	2.8252	2.0618	2.0618	1.0274		3.8211	3.8211	2.7333	2.7333	2.9497	2.9497	2.3548	2.3548
H10	2.1963	2.5595	2.4886	1.1083	3.5147	3.9420	2.1907	3.4855	3.8211		4.3610	1.7815	3.8764	4.1803	2.4896	4.9861	2.5575
H11	2.1963	2.5595	2.4886	3.5147	1.1083	2.1907	3.9420	3.4855	3.8211	4.3610		3.8764	1.7815	2.4896	4.1803	2.5575	4.9861
H12	2.1865	2.5014	3.0946	1.1097	2.8575	3.3847	2.1823	2.8672	2.7333	1.7815	3.8764		2.7180	4.0745	3.0941	4.2006	2.4954
H13	2.1865	2.5014	3.0946	2.8575	1.1097	2.1823	3.3847	2.8672	2.7333	3.8764	1.7815	2.7180		3.0941	4.0745	2.4954	4.2006
H14	2.8458	3.8616	2.6913	3.3717	2.1845	1.1098	2.7568	2.0980	2.9497	4.1803	2.4896	4.0745	3.0941		2.5858	1.7812	3.7464
H15	2.8458	3.8616	2.6913	2.1845	3.3717	2.7568	1.1098	2.0980	2.9497	2.4896	4.1803	3.0941	4.0745	2.5858		3.7464	1.7812
H16	3.5155	4.3647	3.8617	3.9448	2.2010	1.1061	3.4014	2.1068	2.3548	4.9861	2.5575	4.2006	2.4954	1.7812	3.7464		4.2009
H17	3.5155	4.3647	3.8617	2.2010	3.9448	3.4014	1.1061	2.1068	2.3548	2.5575	4.9861	2.4954	4.2006	3.7464	1.7812	4.2009

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.801	C1	C4	H10	110.460
C1	C4	H12	109.614	C1	C5	C6	110.801
C1	C5	H11	110.460	C1	C5	H13	109.614
H2	C1	H3	106.591	H2	C1	C4	110.517
H2	C1	C5	110.517	H3	C1	C4	109.057
H3	C1	C5	109.057	C4	C1	C5	110.982
C4	C7	N8	114.201	C4	C7	H15	109.302
C4	C7	H17	110.805	C5	C6	N8	114.201
C5	C6	H14	109.302	C5	C6	H16	110.805
C6	C5	H11	109.871	C6	C5	H13	109.133
C6	N8	C7	112.308	C6	N8	H9	109.106
C7	C4	H10	109.871	C7	C4	H12	109.133
C7	N8	H9	109.106	N8	C6	H14	107.172
N8	C6	H16	108.063	N8	C7	H15	107.172
N8	C7	H17	108.063	H10	C4	H12	106.871
H11	C5	H13	106.871	H14	C6	H16	106.995
H15	C7	H17	106.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.056
2	H	-0.471
3	H	-0.554
4	C	1.107
5	C	1.107
6	C	1.064
7	C	1.064
8	N	-0.132
9	H	-0.108
10	H	-0.495
11	H	-0.495
12	H	-0.541
13	H	-0.541
14	H	-0.520
15	H	-0.520
16	H	-0.510
17	H	-0.510

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

	x	y	z	Total
	-0.222	1.160	0.000	1.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.336	-0.325	0.000
y	-0.325	-44.963	0.000
z	0.000	0.000	-39.281

Traceless
	x	y	z
x	3.786	-0.325	0.000
y	-0.325	-6.155	0.000
z	0.000	0.000	2.369

Polar
3z²-r²	4.738
x²-y²	6.627
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	10.065	0.444	0.000
y	0.444	11.200	0.000
z	0.000	0.000	11.711

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)