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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-251.905206
Energy at 298.15K	-251.919548
Nuclear repulsion energy	259.909439

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3413	0.05
2	A'	3080	2962	71.81
3	A'	3068	2951	11.09
4	A'	3065	2947	57.56
5	A'	3031	2915	18.33
6	A'	3014	2898	26.23
7	A'	2901	2789	152.60
8	A'	1499	1442	2.53
9	A'	1485	1428	7.80
10	A'	1477	1420	8.49
11	A'	1418	1364	1.61
12	A'	1377	1325	0.43
13	A'	1313	1263	0.98
14	A'	1286	1237	2.96
15	A'	1165	1120	4.79
16	A'	1066	1025	5.54
17	A'	1055	1015	6.38
18	A'	915	880	2.17
19	A'	870	836	12.44
20	A'	831	799	0.27
21	A'	762	732	77.86
22	A'	538	517	21.05
23	A'	432	416	6.60
24	A'	388	373	1.34
25	A'	242	232	1.16
26	A"	3076	2957	21.79
27	A"	3065	2947	78.19
28	A"	3032	2915	23.50
29	A"	2896	2785	32.45
30	A"	1490	1433	1.03
31	A"	1482	1426	1.85
32	A"	1467	1410	4.85
33	A"	1375	1322	0.38
34	A"	1359	1307	8.74
35	A"	1344	1292	19.60
36	A"	1293	1244	2.39
37	A"	1189	1143	9.59
38	A"	1166	1121	3.99
39	A"	1146	1102	12.08
40	A"	1071	1030	2.36
41	A"	977	939	0.78
42	A"	890	856	0.46
43	A"	817	786	0.44
44	A"	449	432	0.78
45	A"	242	233	0.35

Unscaled Zero Point Vibrational Energy (zpe) 34826.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33489.0 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 B3PW91/cc-pVTZ

A	B	C
0.15211	0.14923	0.08529

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.629	1.326	0.000
H2	0.559	2.416	0.000
H3	1.698	1.082	0.000
C4	-0.015	0.746	1.257
C5	-0.015	0.746	-1.257
C6	-0.015	-0.776	-1.208
C7	-0.015	-0.776	1.208
N8	-0.688	-1.228	0.000
H9	-0.768	-2.236	0.000
H10	0.512	1.089	2.152
H11	0.512	1.089	-2.152
H12	-1.050	1.093	1.334
H13	-1.050	1.093	-1.334
H14	1.031	-1.132	-1.263
H15	1.031	-1.132	1.263
H16	-0.541	-1.183	-2.074
H17	-0.541	-1.183	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0929	1.0964	1.5266	1.5266	2.5077	2.5077	2.8734	3.8258	2.1680	2.1680	2.1570	2.1570	2.7923	2.7923	3.4593	3.4593
H2	1.0929		1.7544	2.1675	2.1675	3.4606	3.4606	3.8517	4.8377	2.5288	2.5288	2.4735	2.4735	3.7960	3.7960	4.2976	4.2976
H3	1.0964	1.7544		2.1513	2.1513	2.8009	2.8009	3.3215	4.1345	2.4574	2.4574	3.0547	3.0547	2.6354	2.6354	3.8012	3.8012
C4	1.5266	2.1675	2.1513		2.5141	2.8969	1.5226	2.4354	3.3228	1.0932	3.4662	1.0941	2.8116	3.3126	2.1498	3.8856	2.1606
C5	1.5266	2.1675	2.1513	2.5141		1.5226	2.8969	2.4354	3.3228	3.4662	1.0932	2.8116	1.0941	2.1498	3.3126	2.1606	3.8856
C6	2.5077	3.4606	2.8009	2.8969	1.5226		2.4159	1.4551	2.0395	3.8782	2.1549	3.3203	2.1397	1.1059	2.7068	1.0925	3.3490
C7	2.5077	3.4606	2.8009	1.5226	2.8969	2.4159		1.4551	2.0395	2.1549	3.8782	2.1397	3.3203	2.7068	1.1059	3.3490	1.0925
N8	2.8734	3.8517	3.3215	2.4354	2.4354	1.4551	1.4551		1.0110	3.3819	3.3819	2.7014	2.7014	2.1352	2.1352	2.0799	2.0799
H9	3.8258	4.8377	4.1345	3.3228	3.3228	2.0395	2.0395	1.0110		4.1619	4.1619	3.5973	3.5973	2.4597	2.4597	2.3370	2.3370
H10	2.1680	2.5288	2.4574	1.0932	3.4662	3.8782	2.1549	3.3819	4.1619		4.3036	1.7624	3.8196	4.1066	2.4477	4.9122	2.5052
H11	2.1680	2.5288	2.4574	3.4662	1.0932	2.1549	3.8782	3.3819	4.1619	4.3036		3.8196	1.7624	2.4477	4.1066	2.5052	4.9122
H12	2.1570	2.4735	3.0547	1.0941	2.8116	3.3203	2.1397	2.7014	3.5973	1.7624	3.8196		2.6682	4.0031	3.0470	4.1302	2.4473
H13	2.1570	2.4735	3.0547	2.8116	1.0941	2.1397	3.3203	2.7014	3.5973	3.8196	1.7624	2.6682		3.0470	4.0031	2.4473	4.1302
H14	2.7923	3.7960	2.6354	3.3126	2.1498	1.1059	2.7068	2.1352	2.4597	4.1066	2.4477	4.0031	3.0470		2.5265	1.7690	3.6892
H15	2.7923	3.7960	2.6354	2.1498	3.3126	2.7068	1.1059	2.1352	2.4597	2.4477	4.1066	3.0470	4.0031	2.5265		3.6892	1.7690
H16	3.4593	4.2976	3.8012	3.8856	2.1606	1.0925	3.3490	2.0799	2.3370	4.9122	2.5052	4.1302	2.4473	1.7690	3.6892		4.1485
H17	3.4593	4.2976	3.8012	2.1606	3.8856	3.3490	1.0925	2.0799	2.3370	2.5052	4.9122	2.4473	4.1302	3.6892	1.7690	4.1485

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.651	C1	C4	H10	110.604
C1	C4	H12	109.683	C1	C5	C6	110.651
C1	C5	H11	110.604	C1	C5	H13	109.683
H2	C1	H3	106.514	H2	C1	C4	110.579
H2	C1	C5	110.579	H3	C1	C4	109.098
H3	C1	C5	109.098	C4	C1	C5	110.854
C4	C7	N8	109.727	C4	C7	H15	108.705
C4	C7	H17	110.340	C5	C6	N8	109.727
C5	C6	H14	108.705	C5	C6	H16	110.340
C6	C5	H11	109.845	C6	C5	H13	108.606
C6	N8	C7	112.228	C6	N8	H9	110.284
C7	C4	H10	109.845	C7	C4	H12	108.606
C7	N8	H9	110.284	N8	C6	H14	112.253
N8	C6	H16	108.627	N8	C7	H15	112.253
N8	C7	H17	108.627	H10	C4	H12	107.371
H11	C5	H13	107.371	H14	C6	H16	107.159
H15	C7	H17	107.159

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	H	0.086
3	H	0.079
4	C	-0.156
5	C	-0.156
6	C	-0.082
7	C	-0.082
8	N	-0.220
9	H	0.104
10	H	0.083
11	H	0.083
12	H	0.079
13	H	0.079
14	H	0.055
15	H	0.055
16	H	0.079
17	H	0.079

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

	x	y	z	Total
	0.631	-0.461	0.000	0.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.062	-0.029	0.000
y	-0.029	-36.549	0.000
z	0.000	0.000	-38.038

Traceless
	x	y	z
x	-3.768	-0.029	0.000
y	-0.029	3.001	0.000
z	0.000	0.000	0.768

Polar
3z²-r²	1.535
x²-y²	-4.512
xy	-0.029
xz	0.000
yz	0.000

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

	x	y	z
x	8.897	0.290	0.000
y	0.290	9.946	0.000
z	0.000	0.000	10.389

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-251.904080
Energy at 298.15K	-251.918349
Nuclear repulsion energy	259.417601

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3380	0.48
2	A'	3072	2954	67.88
3	A'	3066	2948	41.00
4	A'	3060	2942	49.91
5	A'	3015	2900	52.79
6	A'	3010	2894	44.58
7	A'	3007	2892	2.28
8	A'	1494	1436	3.14
9	A'	1478	1421	12.17
10	A'	1476	1420	2.27
11	A'	1393	1339	2.59
12	A'	1374	1321	2.32
13	A'	1337	1285	0.21
14	A'	1279	1230	6.81
15	A'	1187	1141	2.26
16	A'	1051	1011	1.59
17	A'	1019	979	7.73
18	A'	920	884	3.89
19	A'	862	829	34.00
20	A'	824	792	0.42
21	A'	748	719	102.85
22	A'	541	521	2.52
23	A'	435	418	1.10
24	A'	373	359	5.68
25	A'	231	222	5.14
26	A"	3070	2952	36.84
27	A"	3058	2941	74.99
28	A"	3012	2896	2.25
29	A"	3004	2888	40.40
30	A"	1491	1434	7.43
31	A"	1474	1417	4.30
32	A"	1464	1408	4.41
33	A"	1377	1324	0.93
34	A"	1363	1310	1.14
35	A"	1346	1295	1.46
36	A"	1298	1248	0.61
37	A"	1218	1171	15.30
38	A"	1134	1090	18.43
39	A"	1120	1077	0.15
40	A"	1070	1029	3.01
41	A"	946	910	4.02
42	A"	882	848	0.26
43	A"	803	772	0.15
44	A"	454	436	0.76
45	A"	228	219	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34786.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33451.0 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 B3PW91/cc-pVTZ

A	B	C
0.15096	0.14768	0.08499

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.321	0.000
H2	0.572	2.412	0.000
H3	1.705	1.073	0.000
C4	-0.009	0.743	1.257
C5	-0.009	0.743	-1.257
C6	-0.009	-0.786	-1.210
C7	-0.009	-0.786	1.210
N8	-0.600	-1.344	0.000
H9	-1.598	-1.167	0.000
H10	0.512	1.092	2.154
H11	0.512	1.092	-2.154
H12	-1.043	1.099	1.335
H13	-1.043	1.099	-1.335
H14	1.025	-1.147	-1.269
H15	1.025	-1.147	1.269
H16	-0.533	-1.201	-2.074
H17	-0.533	-1.201	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0930	1.0964	1.5271	1.5271	2.5132	2.5132	2.9374	3.3436	2.1698	2.1698	2.1570	2.1570	2.8020	2.8020	3.4679	3.4679
H2	1.0930		1.7533	2.1690	2.1690	3.4675	3.4675	3.9342	4.1851	2.5269	2.5269	2.4729	2.4729	3.8053	3.8053	4.3095	4.3095
H3	1.0964	1.7533		2.1511	2.1511	2.8028	2.8028	3.3396	3.9905	2.4625	2.4625	3.0550	3.0550	2.6464	2.6464	3.8052	3.8052
C4	1.5271	2.1690	2.1511		2.5148	2.9021	1.5289	2.5067	2.7842	1.0942	3.4686	1.0964	2.8138	3.3200	2.1539	3.8922	2.1720
C5	1.5271	2.1690	2.1511	2.5148		1.5289	2.9021	2.5067	2.7842	3.4686	1.0942	2.8138	1.0964	2.1539	3.3200	2.1720	3.8922
C6	2.5132	3.4675	2.8028	2.9021	1.5289		2.4195	1.4574	2.0329	3.8874	2.1652	3.3312	2.1530	1.0967	2.7100	1.0926	3.3512
C7	2.5132	3.4675	2.8028	1.5289	2.9021	2.4195		1.4574	2.0329	2.1652	3.8874	2.1530	3.3312	2.7100	1.0967	3.3512	1.0926
N8	2.9374	3.9342	3.3396	2.5067	2.5067	1.4574	1.4574		1.0137	3.4364	3.4364	2.8190	2.8190	2.0706	2.0706	2.0801	2.0801
H9	3.3436	4.1851	3.9905	2.7842	2.7842	2.0329	2.0329	1.0137		3.7673	3.7673	2.6879	2.6879	2.9133	2.9133	2.3317	2.3317
H10	2.1698	2.5269	2.4625	1.0942	3.4686	3.8874	2.1652	3.4364	3.7673		4.3082	1.7572	3.8200	4.1225	2.4617	4.9219	2.5206
H11	2.1698	2.5269	2.4625	3.4686	1.0942	2.1652	3.8874	3.4364	3.7673	4.3082		3.8200	1.7572	2.4617	4.1225	2.5206	4.9219
H12	2.1570	2.4729	3.0550	1.0964	2.8138	3.3312	2.1530	2.8190	2.6879	1.7572	3.8200		2.6704	4.0127	3.0534	4.1438	2.4685
H13	2.1570	2.4729	3.0550	2.8138	1.0964	2.1530	3.3312	2.8190	2.6879	3.8200	1.7572	2.6704		3.0534	4.0127	2.4685	4.1438
H14	2.8020	3.8053	2.6464	3.3200	2.1539	1.0967	2.7100	2.0706	2.9133	4.1225	2.4617	4.0127	3.0534		2.5383	1.7540	3.6886
H15	2.8020	3.8053	2.6464	2.1539	3.3200	2.7100	1.0967	2.0706	2.9133	2.4617	4.1225	3.0534	4.0127	2.5383		3.6886	1.7540
H16	3.4679	4.3095	3.8052	3.8922	2.1720	1.0926	3.3512	2.0801	2.3317	4.9219	2.5206	4.1438	2.4685	1.7540	3.6886		4.1482
H17	3.4679	4.3095	3.8052	2.1720	3.8922	3.3512	1.0926	2.0801	2.3317	2.5206	4.9219	2.4685	4.1438	3.6886	1.7540	4.1482

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.652	C1	C4	H10	110.655
C1	C4	H12	109.519	C1	C5	C6	110.652
C1	C5	H11	110.655	C1	C5	H13	109.519
H2	C1	H3	106.417	H2	C1	C4	110.668
H2	C1	C5	110.668	H3	C1	C4	109.053
H3	C1	C5	109.053	C4	C1	C5	110.857
C4	C7	N8	114.136	C4	C7	H15	109.137
C4	C7	H17	110.800	C5	C6	N8	114.136
C5	C6	H14	109.137	C5	C6	H16	110.800
C6	C5	H11	110.165	C6	C5	H13	109.083
C6	N8	C7	112.211	C6	N8	H9	109.391
C7	C4	H10	110.165	C7	C4	H12	109.083
C7	N8	H9	109.391	N8	C6	H14	107.484
N8	C6	H16	108.471	N8	C7	H15	107.484
N8	C7	H17	108.471	H10	C4	H12	106.671
H11	C5	H13	106.671	H14	C6	H16	106.486
H15	C7	H17	106.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	H	0.089
3	H	0.084
4	C	-0.173
5	C	-0.173
6	C	-0.090
7	C	-0.090
8	N	-0.213
9	H	0.088
10	H	0.082
11	H	0.082
12	H	0.076
13	H	0.076
14	H	0.077
15	H	0.077
16	H	0.086
17	H	0.086

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

	x	y	z	Total
	-0.278	1.051	0.000	1.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.936	-0.200	0.000
y	-0.200	-43.217	0.000
z	0.000	0.000	-38.012

Traceless
	x	y	z
x	3.679	-0.200	0.000
y	-0.200	-5.743	0.000
z	0.000	0.000	2.064

Polar
3z²-r²	4.129
x²-y²	6.281
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	8.977	0.309	0.000
y	0.309	9.641	0.000
z	0.000	0.000	10.398

<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: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)