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 B3LYP/3-21G*

	hartrees
Energy at 0K	-250.533583
Energy at 298.15K	-250.547877
Nuclear repulsion energy	257.288752

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3292	3.33
2	A'	3110	2991	69.22
3	A'	3085	2968	5.34
4	A'	3080	2963	52.51
5	A'	3054	2938	9.52
6	A'	3034	2919	22.46
7	A'	2918	2807	134.17
8	A'	1558	1499	5.26
9	A'	1544	1486	5.10
10	A'	1539	1481	10.23
11	A'	1443	1388	1.29
12	A'	1405	1351	0.90
13	A'	1330	1280	0.35
14	A'	1323	1273	2.09
15	A'	1175	1131	1.56
16	A'	1075	1034	10.41
17	A'	1053	1013	0.15
18	A'	912	877	4.91
19	A'	873	840	1.49
20	A'	812	781	0.94
21	A'	696	670	95.22
22	A'	536	515	35.17
23	A'	434	417	14.36
24	A'	389	374	3.73
25	A'	241	231	1.40
26	A"	3102	2984	6.82
27	A"	3082	2965	75.40
28	A"	3054	2938	27.05
29	A"	2910	2799	25.13
30	A"	1548	1489	0.25
31	A"	1528	1470	2.57
32	A"	1512	1455	1.81
33	A"	1404	1351	0.04
34	A"	1401	1347	0.34
35	A"	1370	1318	26.83
36	A"	1326	1275	0.95
37	A"	1210	1164	0.34
38	A"	1198	1152	10.43
39	A"	1105	1063	24.44
40	A"	1066	1025	0.59
41	A"	1006	968	0.58
42	A"	870	837	0.42
43	A"	831	799	0.24
44	A"	451	434	1.10
45	A"	244	235	0.64

Unscaled Zero Point Vibrational Energy (zpe) 35128.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33793.4 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 B3LYP/3-21G*

A	B	C
0.14834	0.14661	0.08380

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	1.321	0.000
H2	0.625	2.417	0.000
H3	1.726	1.027	0.000
C4	-0.014	0.757	1.269
C5	-0.014	0.757	-1.269
C6	-0.014	-0.784	-1.228
C7	-0.014	-0.784	1.228
N8	-0.716	-1.225	0.000
H9	-0.869	-2.239	0.000
H10	0.504	1.106	2.170
H11	0.504	1.106	-2.170
H12	-1.055	1.097	1.306
H13	-1.055	1.097	-1.306
H14	1.035	-1.137	-1.274
H15	1.035	-1.137	1.274
H16	-0.548	-1.185	-2.097
H17	-0.548	-1.185	2.097

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0966	1.0993	1.5464	1.5464	2.5307	2.5307	2.8978	3.8771	2.1868	2.1868	2.1725	2.1725	2.7936	2.7936	3.4862	3.4862
H2	1.0966		1.7728	2.1851	2.1851	3.4878	3.4878	3.8817	4.8898	2.5383	2.5383	2.5043	2.5043	3.7981	3.7981	4.3300	4.3300
H3	1.0993	1.7728		2.1701	2.1701	2.7956	2.7956	3.3219	4.1711	2.4916	2.4916	3.0729	3.0729	2.6046	2.6046	3.8026	3.8026
C4	1.5464	2.1851	2.1701		2.5375	2.9343	1.5415	2.4561	3.3637	1.0967	3.4951	1.0957	2.7980	3.3399	2.1658	3.9220	2.1777
C5	1.5464	2.1851	2.1701	2.5375		1.5415	2.9343	2.4561	3.3637	3.4951	1.0967	2.7980	1.0957	2.1658	3.3399	2.1777	3.9220
C6	2.5307	3.4878	2.7956	2.9343	1.5415		2.4568	1.4821	2.0872	3.9231	2.1743	3.3236	2.1514	1.1085	2.7364	1.0953	3.3914
C7	2.5307	3.4878	2.7956	1.5415	2.9343	2.4568		1.4821	2.0872	2.1743	3.9231	2.1514	3.3236	2.7364	1.1085	3.3914	1.0953
N8	2.8978	3.8817	3.3219	2.4561	2.4561	1.4821	1.4821		1.0247	3.4109	3.4109	2.6862	2.6862	2.1675	2.1675	2.1036	2.1036
H9	3.8771	4.8898	4.1711	3.3637	3.3637	2.0872	2.0872	1.0247		4.2170	4.2170	3.5873	3.5873	2.5423	2.5423	2.3682	2.3682
H10	2.1868	2.5383	2.4916	1.0967	3.4951	3.9231	2.1743	3.4109	4.2170		4.3402	1.7825	3.8098	4.1445	2.4737	4.9560	2.5224
H11	2.1868	2.5383	2.4916	3.4951	1.0967	2.1743	3.9231	3.4109	4.2170	4.3402		3.8098	1.7825	2.4737	4.1445	2.5224	4.9560
H12	2.1725	2.5043	3.0729	1.0957	2.7980	3.3236	2.1514	2.6862	3.5873	1.7825	3.8098		2.6122	4.0025	3.0602	4.1285	2.4681
H13	2.1725	2.5043	3.0729	2.7980	1.0957	2.1514	3.3236	2.6862	3.5873	3.8098	1.7825	2.6122		3.0602	4.0025	2.4681	4.1285
H14	2.7936	3.7981	2.6046	3.3399	2.1658	1.1085	2.7364	2.1675	2.5423	4.1445	2.4737	4.0025	3.0602		2.5476	1.7852	3.7241
H15	2.7936	3.7981	2.6046	2.1658	3.3399	2.7364	1.1085	2.1675	2.5423	2.4737	4.1445	3.0602	4.0025	2.5476		3.7241	1.7852
H16	3.4862	4.3300	3.8026	3.9220	2.1777	1.0953	3.3914	2.1036	2.3682	4.9560	2.5224	4.1285	2.4681	1.7852	3.7241		4.1931
H17	3.4862	4.3300	3.8026	2.1777	3.9220	3.3914	1.0953	2.1036	2.3682	2.5224	4.9560	2.4681	4.1285	3.7241	1.7852	4.1931

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.080	C1	C4	H10	110.499
C1	C4	H12	109.437	C1	C5	C6	110.080
C1	C5	H11	110.499	C1	C5	H13	109.437
H2	C1	H3	107.677	H2	C1	C4	110.374
H2	C1	C5	110.374	H3	C1	C4	109.050
H3	C1	C5	109.050	C4	C1	C5	110.256
C4	C7	N8	108.629	C4	C7	H15	108.524
C4	C7	H17	110.211	C5	C6	N8	108.629
C5	C6	H14	108.524	C5	C6	H16	110.211
C6	C5	H11	109.860	C6	C5	H13	108.138
C6	N8	C7	111.962	C6	N8	H9	111.428
C7	C4	H10	109.860	C7	C4	H12	108.138
C7	N8	H9	111.428	N8	C6	H14	112.794
N8	C6	H16	108.478	N8	C7	H15	112.794
N8	C7	H17	108.478	H10	C4	H12	108.779
H11	C5	H13	108.779	H14	C6	H16	108.199
H15	C7	H17	108.199

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	H	0.186
3	H	0.180
4	C	-0.357
5	C	-0.357
6	C	-0.215
7	C	-0.215
8	N	-0.559
9	H	0.266
10	H	0.178
11	H	0.178
12	H	0.198
13	H	0.198
14	H	0.155
15	H	0.155
16	H	0.192
17	H	0.192

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

	x	y	z	Total
	0.681	-0.616	0.000	0.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.110	0.164	0.000
y	0.164	-36.222	0.000
z	0.000	0.000	-37.739

Traceless
	x	y	z
x	-4.130	0.164	0.000
y	0.164	3.203	0.000
z	0.000	0.000	0.927

Polar
3z²-r²	1.853
x²-y²	-4.889
xy	0.164
xz	0.000
yz	0.000

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

	x	y	z
x	7.345	0.396	0.000
y	0.396	8.315	0.000
z	0.000	0.000	8.782

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-250.533861
Energy at 298.15K	-250.548100
Nuclear repulsion energy	256.577122

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3258	4.24
2	A'	3096	2979	77.26
3	A'	3085	2967	33.37
4	A'	3077	2960	34.43
5	A'	3042	2926	40.55
6	A'	3034	2919	18.59
7	A'	3032	2917	14.93
8	A'	1553	1494	5.57
9	A'	1542	1483	10.75
10	A'	1533	1474	5.12
11	A'	1419	1365	0.25
12	A'	1402	1348	0.37
13	A'	1354	1302	0.28
14	A'	1306	1256	4.57
15	A'	1200	1154	2.71
16	A'	1057	1017	2.62
17	A'	1008	970	2.46
18	A'	920	885	20.32
19	A'	859	826	8.46
20	A'	808	777	8.01
21	A'	687	661	146.71
22	A'	547	526	1.88
23	A'	435	418	2.72
24	A'	382	368	7.84
25	A'	237	228	6.21
26	A"	3093	2975	20.67
27	A"	3077	2960	69.47
28	A"	3037	2922	6.85
29	A"	3032	2917	31.29
30	A"	1538	1480	0.21
31	A"	1531	1473	7.42
32	A"	1507	1450	3.72
33	A"	1404	1350	0.00
34	A"	1392	1339	0.24
35	A"	1388	1335	3.23
36	A"	1335	1285	0.48
37	A"	1228	1181	8.54
38	A"	1161	1117	0.85
39	A"	1082	1041	23.54
40	A"	1068	1027	0.18
41	A"	966	929	6.85
42	A"	859	826	0.20
43	A"	813	782	0.05
44	A"	454	437	1.26
45	A"	232	223	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35096.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33762.8 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 B3LYP/3-21G*

A	B	C
0.14712	0.14460	0.08326

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.320	0.000
H2	0.627	2.416	0.000
H3	1.727	1.028	0.000
C4	-0.009	0.755	1.272
C5	-0.009	0.755	-1.272
C6	-0.009	-0.793	-1.230
C7	-0.009	-0.793	1.230
N8	-0.630	-1.351	0.000
H9	-1.642	-1.169	0.000
H10	0.510	1.107	2.172
H11	0.510	1.107	-2.172
H12	-1.047	1.112	1.321
H13	-1.047	1.112	-1.321
H14	1.028	-1.151	-1.262
H15	1.028	-1.151	1.262
H16	-0.533	-1.206	-2.099
H17	-0.533	-1.206	2.099

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0965	1.0993	1.5473	1.5473	2.5374	2.5374	2.9698	3.3956	2.1879	2.1879	2.1742	2.1742	2.7981	2.7981	3.4972	3.4972
H2	1.0965		1.7713	2.1864	2.1864	3.4954	3.4954	3.9713	4.2428	2.5382	2.5382	2.4992	2.4992	3.8049	3.8049	4.3443	4.3443
H3	1.0993	1.7713		2.1694	2.1694	2.8008	2.8008	3.3490	4.0220	2.4909	2.4909	3.0738	3.0738	2.6129	2.6129	3.8086	3.8086
C4	1.5473	2.1864	2.1694		2.5431	2.9421	1.5490	2.5374	2.8258	1.0975	3.5001	1.0989	2.8150	3.3357	2.1703	3.9346	2.1923
C5	1.5473	2.1864	2.1694	2.5431		1.5490	2.9421	2.5374	2.8258	3.5001	1.0975	2.8150	1.0989	2.1703	3.3357	2.1923	3.9346
C6	2.5374	3.4954	2.8008	2.9421	1.5490		2.4603	1.4866	2.0785	3.9315	2.1840	3.3491	2.1721	1.0978	2.7227	1.0954	3.3952
C7	2.5374	3.4954	2.8008	1.5490	2.9421	2.4603		1.4866	2.0785	2.1840	3.9315	2.1721	3.3491	2.7227	1.0978	3.3952	1.0954
N8	2.9698	3.9713	3.3490	2.5374	2.5374	1.4866	1.4866		1.0279	3.4730	3.4730	2.8261	2.8261	2.0933	2.0933	2.1060	2.1060
H9	3.3956	4.2428	4.0220	2.8258	2.8258	2.0785	2.0785	1.0279		3.8119	3.8119	2.7025	2.7025	2.9532	2.9532	2.3738	2.3738
H10	2.1879	2.5382	2.4909	1.0975	3.5001	3.9315	2.1840	3.4730	3.8119		4.3437	1.7747	3.8239	4.1423	2.4898	4.9680	2.5393
H11	2.1879	2.5382	2.4909	3.5001	1.0975	2.1840	3.9315	3.4730	3.8119	4.3437		3.8239	1.7747	2.4898	4.1423	2.5393	4.9680
H12	2.1742	2.4992	3.0738	1.0989	2.8150	3.3491	2.1721	2.8261	2.7025	1.7747	3.8239		2.6412	4.0124	3.0717	4.1633	2.4994
H13	2.1742	2.4992	3.0738	2.8150	1.0989	2.1721	3.3491	2.8261	2.7025	3.8239	1.7747	2.6412		3.0717	4.0124	2.4994	4.1633
H14	2.7981	3.8049	2.6129	3.3357	2.1703	1.0978	2.7227	2.0933	2.9532	4.1423	2.4898	4.0124	3.0717		2.5231	1.7727	3.7059
H15	2.7981	3.8049	2.6129	2.1703	3.3357	2.7227	1.0978	2.0933	2.9532	2.4898	4.1423	3.0717	4.0124	2.5231		3.7059	1.7727
H16	3.4972	4.3443	3.8086	3.9346	2.1923	1.0954	3.3952	2.1060	2.3738	4.9680	2.5393	4.1633	2.4994	1.7727	3.7059		4.1976
H17	3.4972	4.3443	3.8086	2.1923	3.9346	3.3952	1.0954	2.1060	2.3738	2.5393	4.9680	2.4994	4.1633	3.7059	1.7727	4.1976

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.068	C1	C4	H10	110.482
C1	C4	H12	109.327	C1	C5	C6	110.068
C1	C5	H11	110.482	C1	C5	H13	109.327
H2	C1	H3	107.544	H2	C1	C4	110.419
H2	C1	C5	110.419	H3	C1	C4	108.928
H3	C1	C5	108.928	C4	C1	C5	110.528
C4	C7	N8	113.398	C4	C7	H15	108.972
C4	C7	H17	110.837	C5	C6	N8	113.398
C5	C6	H14	108.972	C5	C6	H16	110.837
C6	C5	H11	110.058	C6	C5	H13	109.051
C6	N8	C7	111.681	C6	N8	H9	110.168
C7	C4	H10	110.058	C7	C4	H12	109.051
C7	N8	H9	110.168	N8	C6	H14	107.227
N8	C6	H16	108.349	N8	C7	H15	107.227
N8	C7	H17	108.349	H10	C4	H12	107.809
H11	C5	H13	107.809	H14	C6	H16	107.857
H15	C7	H17	107.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	H	0.187
3	H	0.183
4	C	-0.381
5	C	-0.381
6	C	-0.225
7	C	-0.225
8	N	-0.543
9	H	0.258
10	H	0.181
11	H	0.181
12	H	0.177
13	H	0.177
14	H	0.196
15	H	0.196
16	H	0.193
17	H	0.193

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

	x	y	z	Total
	-0.283	1.179	0.000	1.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.834	-0.281	0.000
y	-0.281	-43.663	0.000
z	0.000	0.000	-37.682

Traceless
	x	y	z
x	3.839	-0.281	0.000
y	-0.281	-6.405	0.000
z	0.000	0.000	2.566

Polar
3z²-r²	5.133
x²-y²	6.829
xy	-0.281
xz	0.000
yz	0.000

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

	x	y	z
x	7.693	0.284	0.000
y	0.284	7.731	0.000
z	0.000	0.000	8.804

<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: B3LYP/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: B3LYP/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)