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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-251.653240
Energy at 298.15K	-251.667394
HF Energy	-251.653240
Nuclear repulsion energy	258.539480

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3405	0.06
2	A'	3010	2974	64.40
3	A'	2998	2962	16.46
4	A'	2994	2958	50.82
5	A'	2961	2925	20.65
6	A'	2943	2907	25.57
7	A'	2818	2784	157.47
8	A'	1448	1431	2.45
9	A'	1436	1418	8.34
10	A'	1429	1412	9.36
11	A'	1367	1350	1.48
12	A'	1329	1313	0.39
13	A'	1271	1256	0.77
14	A'	1245	1230	2.60
15	A'	1126	1112	4.12
16	A'	1037	1024	3.94
17	A'	1024	1011	7.02
18	A'	891	880	2.04
19	A'	841	831	10.89
20	A'	810	801	0.33
21	A'	733	724	81.06
22	A'	524	517	21.03
23	A'	421	416	6.77
24	A'	381	376	1.26
25	A'	238	235	1.01
26	A"	3006	2970	23.37
27	A"	2995	2958	72.21
28	A"	2962	2926	23.01
29	A"	2813	2779	36.55
30	A"	1438	1421	0.73
31	A"	1434	1416	1.37
32	A"	1419	1402	4.64
33	A"	1326	1310	0.39
34	A"	1313	1297	5.05
35	A"	1296	1280	20.78
36	A"	1253	1238	2.48
37	A"	1151	1137	8.84
38	A"	1128	1114	4.56
39	A"	1104	1090	13.06
40	A"	1042	1030	2.94
41	A"	947	935	0.58
42	A"	867	856	0.51
43	A"	792	783	0.49
44	A"	439	433	0.79
45	A"	238	235	0.32

Unscaled Zero Point Vibrational Energy (zpe) 33841.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33432.0 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 PBEPBE/Def2TZVPP

A	B	C
0.15061	0.14771	0.08451

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.633	1.332	0.000
H2	0.560	2.430	0.000
H3	1.708	1.087	0.000
C4	-0.015	0.751	1.264
C5	-0.015	0.751	-1.264
C6	-0.015	-0.779	-1.216
C7	-0.015	-0.779	1.216
N8	-0.688	-1.237	0.000
H9	-0.776	-2.251	0.000
H10	0.515	1.095	2.164
H11	0.515	1.095	-2.164
H12	-1.057	1.099	1.340
H13	-1.057	1.099	-1.340
H14	1.037	-1.136	-1.279
H15	1.037	-1.136	1.279
H16	-0.550	-1.187	-2.086
H17	-0.550	-1.187	2.086

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0999	1.1030	1.5352	1.5352	2.5216	2.5216	2.8887	3.8508	2.1801	2.1801	2.1693	2.1693	2.8094	2.8094	3.4783	3.4783
H2	1.0999		1.7670	2.1791	2.1791	3.4797	3.4797	3.8729	4.8680	2.5427	2.5427	2.4861	2.4861	3.8184	3.8184	4.3202	4.3202
H3	1.1030	1.7670		2.1640	2.1640	2.8167	2.8167	3.3379	4.1613	2.4712	2.4712	3.0729	3.0729	2.6513	2.6513	3.8242	3.8242
C4	1.5352	2.1791	2.1640		2.5283	2.9141	1.5308	2.4495	3.3450	1.1001	3.4861	1.1009	2.8262	3.3368	2.1607	3.9069	2.1716
C5	1.5352	2.1791	2.1640	2.5283		1.5308	2.9141	2.4495	3.3450	3.4861	1.1001	2.8262	1.1009	2.1607	3.3368	2.1716	3.9069
C6	2.5216	3.4797	2.8167	2.9141	1.5308		2.4319	1.4628	2.0552	3.9014	2.1669	3.3385	2.1513	1.1131	2.7309	1.0997	3.3697
C7	2.5216	3.4797	2.8167	1.5308	2.9141	2.4319		1.4628	2.0552	2.1669	3.9014	2.1513	3.3385	2.7309	1.1131	3.3697	1.0997
N8	2.8887	3.8729	3.3379	2.4495	2.4495	1.4628	1.4628		1.0185	3.4013	3.4013	2.7180	2.7180	2.1494	2.1494	2.0911	2.0911
H9	3.8508	4.8680	4.1613	3.3450	3.3450	2.0552	2.0552	1.0185		4.1894	4.1894	3.6194	3.6194	2.4828	2.4828	2.3527	2.3527
H10	2.1801	2.5427	2.4712	1.1001	3.4861	3.9014	2.1669	3.4013	4.1894		4.3280	1.7750	3.8405	4.1358	2.4571	4.9403	2.5201
H11	2.1801	2.5427	2.4712	3.4861	1.1001	2.1669	3.9014	3.4013	4.1894	4.3280		3.8405	1.7750	2.4571	4.1358	2.5201	4.9403
H12	2.1693	2.4861	3.0729	1.1009	2.8262	3.3385	2.1513	2.7180	3.6194	1.7750	3.8405		2.6800	4.0297	3.0635	4.1496	2.4573
H13	2.1693	2.4861	3.0729	2.8262	1.1009	2.1513	3.3385	2.7180	3.6194	3.8405	1.7750	2.6800		3.0635	4.0297	2.4573	4.1496
H14	2.8094	3.8184	2.6513	3.3368	2.1607	1.1131	2.7309	2.1494	2.4828	4.1358	2.4571	4.0297	3.0635		2.5572	1.7817	3.7206
H15	2.8094	3.8184	2.6513	2.1607	3.3368	2.7309	1.1131	2.1494	2.4828	2.4571	4.1358	3.0635	4.0297	2.5572		3.7206	1.7817
H16	3.4783	4.3202	3.8242	3.9069	2.1716	1.0997	3.3697	2.0911	2.3527	4.9403	2.5201	4.1496	2.4573	1.7817	3.7206		4.1720
H17	3.4783	4.3202	3.8242	2.1716	3.9069	3.3697	1.0997	2.0911	2.3527	2.5201	4.9403	2.4573	4.1496	3.7206	1.7817	4.1720

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.659	C1	C4	H10	110.552
C1	C4	H12	109.661	C1	C5	C6	110.659
C1	C5	H11	110.552	C1	C5	H13	109.661
H2	C1	H3	106.669	H2	C1	C4	110.484
H2	C1	C5	110.484	H3	C1	C4	109.118
H3	C1	C5	109.118	C4	C1	C5	110.859
C4	C7	N8	109.796	C4	C7	H15	108.591
C4	C7	H17	110.214	C5	C6	N8	109.796
C5	C6	H14	108.591	C5	C6	H16	110.214
C6	C5	H11	109.817	C6	C5	H13	108.566
C6	N8	C7	112.454	C6	N8	H9	110.559
C7	C4	H10	109.817	C7	C4	H12	108.566
C7	N8	H9	110.559	N8	C6	H14	112.402
N8	C6	H16	108.552	N8	C7	H15	112.402
N8	C7	H17	108.552	H10	C4	H12	107.507
H11	C5	H13	107.507	H14	C6	H16	107.252
H15	C7	H17	107.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	H	0.058
3	H	0.046
4	C	-0.092
5	C	-0.092
6	C	-0.081
7	C	-0.081
8	N	-0.223
9	H	0.121
10	H	0.052
11	H	0.052
12	H	0.050
13	H	0.050
14	H	0.046
15	H	0.046
16	H	0.068
17	H	0.068

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

	x	y	z	Total
	0.598	-0.460	0.000	0.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.792	0.036	0.000
y	0.036	-37.076	0.000
z	0.000	0.000	-38.642

Traceless
	x	y	z
x	-3.934	0.036	0.000
y	0.036	3.141	0.000
z	0.000	0.000	0.792

Polar
3z²-r²	1.585
x²-y²	-4.717
xy	0.036
xz	0.000
yz	0.000

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

	x	y	z
x	9.523	0.311	0.000
y	0.311	10.581	0.000
z	0.000	0.000	11.064

<r²> (average value of r²) Å²

<r²>	158.932
(<r²>)^1/2	12.607

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-251.652196
Energy at 298.15K	-251.666261
HF Energy	-251.652196
Nuclear repulsion energy	257.986807

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3367	1.34
2	A'	3001	2964	62.14
3	A'	2995	2959	40.10
4	A'	2988	2951	50.40
5	A'	2944	2909	44.90
6	A'	2938	2903	32.49
7	A'	2934	2898	19.35
8	A'	1445	1427	3.62
9	A'	1430	1412	9.07
10	A'	1426	1409	5.63
11	A'	1345	1329	2.11
12	A'	1326	1310	1.85
13	A'	1293	1277	0.14
14	A'	1238	1223	6.21
15	A'	1148	1134	2.23
16	A'	1020	1007	1.24
17	A'	988	976	6.40
18	A'	896	885	4.09
19	A'	834	824	30.95
20	A'	802	792	0.25
21	A'	719	711	103.42
22	A'	525	519	2.93
23	A'	423	418	1.09
24	A'	365	360	5.87
25	A'	225	222	5.44
26	A"	2999	2963	36.20
27	A"	2986	2950	73.43
28	A"	2941	2905	7.31
29	A"	2930	2894	38.84
30	A"	1443	1425	5.82
31	A"	1424	1406	5.53
32	A"	1415	1398	3.29
33	A"	1330	1314	1.16
34	A"	1314	1298	1.02
35	A"	1302	1286	1.35
36	A"	1258	1243	0.70
37	A"	1176	1162	13.90
38	A"	1091	1078	17.83
39	A"	1086	1073	0.00
40	A"	1041	1028	3.97
41	A"	917	906	3.60
42	A"	857	846	0.36
43	A"	778	768	0.15
44	A"	442	437	0.80
45	A"	222	219	0.06

Unscaled Zero Point Vibrational Energy (zpe) 33801.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33392.7 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 PBEPBE/Def2TZVPP

A	B	C
0.14947	0.14601	0.08411

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.328	0.000
H2	0.579	2.427	0.000
H3	1.714	1.074	0.000
C4	-0.008	0.746	1.264
C5	-0.008	0.746	-1.264
C6	-0.008	-0.789	-1.217
C7	-0.008	-0.789	1.217
N8	-0.607	-1.354	0.000
H9	-1.611	-1.152	0.000
H10	0.512	1.100	2.169
H11	0.512	1.100	-2.169
H12	-1.051	1.102	1.339
H13	-1.051	1.102	-1.339
H14	1.033	-1.152	-1.265
H15	1.033	-1.152	1.265
H16	-0.530	-1.211	-2.090
H17	-0.530	-1.211	2.090

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1006	1.1038	1.5352	1.5352	2.5264	2.5264	2.9576	3.3489	2.1844	2.1844	2.1688	2.1688	2.8112	2.8112	3.4896	3.4896
H2	1.1006		1.7656	2.1833	2.1833	3.4883	3.4883	3.9625	4.1955	2.5434	2.5434	2.4912	2.4912	3.8224	3.8224	4.3388	4.3388
H3	1.1038	1.7656		2.1620	2.1620	2.8145	2.8145	3.3596	4.0016	2.4797	2.4797	3.0726	3.0726	2.6494	2.6494	3.8240	3.8240
C4	1.5352	2.1833	2.1620		2.5284	2.9176	1.5365	2.5235	2.7873	1.1020	3.4902	1.1038	2.8268	3.3297	2.1651	3.9178	2.1869
C5	1.5352	2.1833	2.1620	2.5284		1.5365	2.9176	2.5235	2.7873	3.4902	1.1020	2.8268	1.1038	2.1651	3.3297	2.1869	3.9178
C6	2.5264	3.4883	2.8145	2.9176	1.5365		2.4330	1.4688	2.0442	3.9115	2.1787	3.3459	2.1629	1.1041	2.7160	1.1005	3.3733
C7	2.5264	3.4883	2.8145	1.5365	2.9176	2.4330		1.4688	2.0442	2.1787	3.9115	2.1629	3.3459	2.7160	1.1041	3.3733	1.1005
N8	2.9576	3.9625	3.3596	2.5235	2.5235	1.4688	1.4688		1.0235	3.4609	3.4609	2.8321	2.8321	2.0820	2.0820	2.0959	2.0959
H9	3.3489	4.1955	4.0016	2.7873	2.7873	2.0442	2.0442	1.0235		3.7790	3.7790	2.6807	2.6807	2.9314	2.9314	2.3534	2.3534
H10	2.1844	2.5434	2.4797	1.1020	3.4902	3.9115	2.1787	3.4609	3.7790		4.3375	1.7697	3.8405	4.1392	2.4810	4.9554	2.5356
H11	2.1844	2.5434	2.4797	3.4902	1.1020	2.1787	3.9115	3.4609	3.7790	4.3375		3.8405	1.7697	2.4810	4.1392	2.5356	4.9554
H12	2.1688	2.4912	3.0726	1.1038	2.8268	3.3459	2.1629	2.8321	2.6807	1.7697	3.8405		2.6784	4.0256	3.0703	4.1683	2.4863
H13	2.1688	2.4912	3.0726	2.8268	1.1038	2.1629	3.3459	2.8321	2.6807	3.8405	1.7697	2.6784		3.0703	4.0256	2.4863	4.1683
H14	2.8112	3.8224	2.6494	3.3297	2.1651	1.1041	2.7160	2.0820	2.9314	4.1392	2.4810	4.0256	3.0703		2.5309	1.7680	3.7017
H15	2.8112	3.8224	2.6494	2.1651	3.3297	2.7160	1.1041	2.0820	2.9314	2.4810	4.1392	3.0703	4.0256	2.5309		3.7017	1.7680
H16	3.4896	4.3388	3.8240	3.9178	2.1869	1.1005	3.3733	2.0959	2.3534	4.9554	2.5356	4.1683	2.4863	1.7680	3.7017		4.1791
H17	3.4896	4.3388	3.8240	2.1869	3.9178	3.3733	1.1005	2.0959	2.3534	2.5356	4.9554	2.4863	4.1683	3.7017	1.7680	4.1791

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.666	C1	C4	H10	110.782
C1	C4	H12	109.452	C1	C5	C6	110.666
C1	C5	H11	110.782	C1	C5	H13	109.452
H2	C1	H3	106.439	H2	C1	C4	110.778
H2	C1	C5	110.778	H3	C1	C4	108.921
H3	C1	C5	108.921	C4	C1	C5	110.869
C4	C7	N8	114.197	C4	C7	H15	109.055
C4	C7	H17	110.970	C5	C6	N8	114.197
C5	C6	H14	109.055	C5	C6	H16	110.970
C6	C5	H11	110.235	C6	C5	H13	108.902
C6	N8	C7	111.838	C6	N8	H9	108.897
C7	C4	H10	110.235	C7	C4	H12	108.902
C7	N8	H9	108.897	N8	C6	H14	107.182
N8	C6	H16	108.470	N8	C7	H15	107.182
N8	C7	H17	108.470	H10	C4	H12	106.703
H11	C5	H13	106.703	H14	C6	H16	106.632
H15	C7	H17	106.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	H	0.061
3	H	0.054
4	C	-0.101
5	C	-0.101
6	C	-0.077
7	C	-0.077
8	N	-0.203
9	H	0.110
10	H	0.049
11	H	0.049
12	H	0.044
13	H	0.044
14	H	0.053
15	H	0.053
16	H	0.069
17	H	0.069

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

	x	y	z	Total
	-0.279	1.061	0.000	1.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.576	-0.184	0.000
y	-0.184	-43.847	0.000
z	0.000	0.000	-38.622

Traceless
	x	y	z
x	3.658	-0.184	0.000
y	-0.184	-5.748	0.000
z	0.000	0.000	2.090

Polar
3z²-r²	4.180
x²-y²	6.271
xy	-0.184
xz	0.000
yz	0.000

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

	x	y	z
x	9.517	0.359	0.000
y	0.359	10.326	0.000
z	0.000	0.000	11.087

<r²> (average value of r²) Å²

<r²>	159.501
(<r²>)^1/2	12.629

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)