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 B3LYP/TZVP

	hartrees
Energy at 0K	-251.993918
Energy at 298.15K	-252.008276
HF Energy	-251.993918
Nuclear repulsion energy	258.875818

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3403	0.01
2	A'	3071	2965	87.10
3	A'	3063	2957	4.90
4	A'	3056	2951	66.27
5	A'	3026	2921	16.04
6	A'	3008	2904	26.71
7	A'	2898	2798	159.06
8	A'	1512	1460	2.02
9	A'	1497	1446	6.85
10	A'	1490	1438	7.55
11	A'	1424	1375	2.40
12	A'	1386	1338	0.20
13	A'	1317	1271	0.85
14	A'	1292	1248	2.75
15	A'	1170	1130	4.50
16	A'	1065	1028	10.55
17	A'	1050	1014	1.53
18	A'	906	875	3.16
19	A'	872	842	10.44
20	A'	818	790	0.29
21	A'	757	731	87.73
22	A'	547	528	24.63
23	A'	436	421	8.24
24	A'	393	380	1.33
25	A'	246	237	1.71
26	A"	3065	2959	8.62
27	A"	3061	2955	96.31
28	A"	3027	2922	28.88
29	A"	2892	2792	32.11
30	A"	1500	1448	0.19
31	A"	1490	1438	0.84
32	A"	1480	1428	5.06
33	A"	1382	1334	0.73
34	A"	1369	1321	5.24
35	A"	1353	1306	23.02
36	A"	1299	1254	1.90
37	A"	1188	1147	4.46
38	A"	1175	1134	4.20
39	A"	1129	1090	20.57
40	A"	1064	1028	1.86
41	A"	985	951	0.74
42	A"	879	848	0.20
43	A"	823	795	0.70
44	A"	453	438	0.97
45	A"	246	238	0.30

Unscaled Zero Point Vibrational Energy (zpe) 34842.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33637.0 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 B3LYP/TZVP

A	B	C
0.15069	0.14803	0.08444

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.630	1.333	0.000
H2	0.552	2.424	0.000
H3	1.700	1.096	0.000
C4	-0.015	0.749	1.263
C5	-0.015	0.749	-1.263
C6	-0.015	-0.779	-1.216
C7	-0.015	-0.779	1.216
N8	-0.686	-1.237	0.000
H9	-0.771	-2.246	0.000
H10	0.515	1.091	2.157
H11	0.515	1.091	-2.157
H12	-1.049	1.097	1.344
H13	-1.049	1.097	-1.344
H14	1.030	-1.137	-1.275
H15	1.030	-1.137	1.275
H16	-0.546	-1.185	-2.080
H17	-0.546	-1.185	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0933	1.0965	1.5335	1.5335	2.5207	2.5207	2.8870	3.8431	2.1734	2.1734	2.1631	2.1631	2.8080	2.8080	3.4710	3.4710
H2	1.0933		1.7554	2.1725	2.1725	3.4720	3.4720	3.8639	4.8531	2.5355	2.5355	2.4754	2.4754	3.8116	3.8116	4.3071	4.3071
H3	1.0965	1.7554		2.1579	2.1579	2.8168	2.8168	3.3370	4.1561	2.4609	2.4609	3.0600	3.0600	2.6568	2.6568	3.8175	3.8175
C4	1.5335	2.1725	2.1579		2.5266	2.9126	1.5289	2.4477	3.3375	1.0937	3.4778	1.0942	2.8261	3.3303	2.1560	3.8989	2.1656
C5	1.5335	2.1725	2.1579	2.5266		1.5289	2.9126	2.4477	3.3375	3.4778	1.0937	2.8261	1.0942	2.1560	3.3303	2.1656	3.8989
C6	2.5207	3.4720	2.8168	2.9126	1.5289		2.4324	1.4628	2.0502	3.8929	2.1592	3.3380	2.1460	1.1058	2.7249	1.0925	3.3635
C7	2.5207	3.4720	2.8168	1.5289	2.9126	2.4324		1.4628	2.0502	2.1592	3.8929	2.1460	3.3380	2.7249	1.1058	3.3635	1.0925
N8	2.8870	3.8639	3.3370	2.4477	2.4477	1.4628	1.4628		1.0127	3.3933	3.3933	2.7173	2.7173	2.1404	2.1404	2.0855	2.0855
H9	3.8431	4.8531	4.1561	3.3375	3.3375	2.0502	2.0502	1.0127		4.1763	4.1763	3.6136	3.6136	2.4697	2.4697	2.3460	2.3460
H10	2.1734	2.5355	2.4609	1.0937	3.4778	3.8929	2.1592	3.3933	4.1763		4.3137	1.7630	3.8342	4.1237	2.4506	4.9252	2.5122
H11	2.1734	2.5355	2.4609	3.4778	1.0937	2.1592	3.8929	3.3933	4.1763	4.3137		3.8342	1.7630	2.4506	4.1237	2.5122	4.9252
H12	2.1631	2.4754	3.0600	1.0942	2.8261	3.3380	2.1460	2.7173	3.6136	1.7630	3.8342		2.6874	4.0211	3.0524	4.1451	2.4499
H13	2.1631	2.4754	3.0600	2.8261	1.0942	2.1460	3.3380	2.7173	3.6136	3.8342	1.7630	2.6874		3.0524	4.0211	2.4499	4.1451
H14	2.8080	3.8116	2.6568	3.3303	2.1560	1.1058	2.7249	2.1404	2.4697	4.1237	2.4506	4.0211	3.0524		2.5499	1.7705	3.7071
H15	2.8080	3.8116	2.6568	2.1560	3.3303	2.7249	1.1058	2.1404	2.4697	2.4506	4.1237	3.0524	4.0211	2.5499		3.7071	1.7705
H16	3.4710	4.3071	3.8175	3.8989	2.1656	1.0925	3.3635	2.0855	2.3460	4.9252	2.5122	4.1451	2.4499	1.7705	3.7071		4.1603
H17	3.4710	4.3071	3.8175	2.1656	3.8989	3.3635	1.0925	2.0855	2.3460	2.5122	4.9252	2.4499	4.1451	3.7071	1.7705	4.1603

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.796	C1	C4	H10	110.523
C1	C4	H12	109.675	C1	C5	C6	110.796
C1	C5	H11	110.523	C1	C5	H13	109.675
H2	C1	H3	106.568	H2	C1	C4	110.472
H2	C1	C5	110.472	H3	C1	C4	109.140
H3	C1	C5	109.140	C4	C1	C5	110.933
C4	C7	N8	109.783	C4	C7	H15	108.771
C4	C7	H17	110.302	C5	C6	N8	109.783
C5	C6	H14	108.771	C5	C6	H16	110.302
C6	C5	H11	109.723	C6	C5	H13	108.663
C6	N8	C7	112.487	C6	N8	H9	110.507
C7	C4	H10	109.723	C7	C4	H12	108.663
C7	N8	H9	110.507	N8	C6	H14	112.124
N8	C6	H16	108.534	N8	C7	H15	112.124
N8	C7	H17	108.534	H10	C4	H12	107.379
H11	C5	H13	107.379	H14	C6	H16	107.297
H15	C7	H17	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.126
3	H	0.098
4	C	-0.192
5	C	-0.192
6	C	-0.197
7	C	-0.197
8	N	-0.275
9	H	0.195
10	H	0.115
11	H	0.115
12	H	0.102
13	H	0.102
14	H	0.088
15	H	0.088
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	0.728	-0.465	0.000	0.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.002	-0.102	0.000
y	-0.102	-37.023	0.000
z	0.000	0.000	-38.540

Traceless
	x	y	z
x	-4.221	-0.102	0.000
y	-0.102	3.248	0.000
z	0.000	0.000	0.973

Polar
3z²-r²	1.946
x²-y²	-4.979
xy	-0.102
xz	0.000
yz	0.000

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

	x	y	z
x	9.004	0.272	0.000
y	0.272	9.916	0.000
z	0.000	0.000	10.388

<r²> (average value of r²) Å²

<r²>	158.797
(<r²>)^1/2	12.601

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-251.992880
Energy at 298.15K	-252.007172
HF Energy	-251.992880
Nuclear repulsion energy	258.394227

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3374	0.64
2	A'	3068	2962	57.15
3	A'	3057	2951	60.49
4	A'	3050	2944	62.79
5	A'	3010	2906	75.04
6	A'	3007	2902	14.66
7	A'	3002	2898	6.46
8	A'	1506	1454	2.90
9	A'	1491	1439	10.39
10	A'	1489	1438	3.32
11	A'	1402	1353	3.65
12	A'	1383	1335	1.38
13	A'	1344	1297	0.15
14	A'	1285	1240	7.03
15	A'	1192	1151	2.02
16	A'	1048	1012	1.86
17	A'	1014	978	6.72
18	A'	913	881	8.10
19	A'	862	832	25.29
20	A'	814	786	2.84
21	A'	740	715	118.35
22	A'	554	535	3.22
23	A'	439	424	1.11
24	A'	380	367	6.58
25	A'	235	226	5.66
26	A"	3066	2960	46.24
27	A"	3047	2942	76.14
28	A"	3008	2904	0.06
29	A"	3000	2896	40.73
30	A"	1499	1448	5.42
31	A"	1486	1434	5.11
32	A"	1476	1425	5.23
33	A"	1386	1338	1.44
34	A"	1371	1324	1.10
35	A"	1359	1312	1.38
36	A"	1305	1260	0.59
37	A"	1216	1174	11.76
38	A"	1133	1094	3.40
39	A"	1112	1074	20.47
40	A"	1066	1029	2.95
41	A"	956	923	3.94
42	A"	870	840	0.04
43	A"	809	781	0.24
44	A"	458	442	0.74
45	A"	233	225	0.10

Unscaled Zero Point Vibrational Energy (zpe) 34816.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33611.9 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 B3LYP/TZVP

A	B	C
0.14954	0.14654	0.08415

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.329	0.000
H2	0.561	2.420	0.000
H3	1.705	1.089	0.000
C4	-0.009	0.746	1.266
C5	-0.009	0.746	-1.266
C6	-0.009	-0.790	-1.218
C7	-0.009	-0.790	1.218
N8	-0.600	-1.348	0.000
H9	-1.602	-1.193	0.000
H10	0.515	1.096	2.161
H11	0.515	1.096	-2.161
H12	-1.043	1.101	1.346
H13	-1.043	1.101	-1.346
H14	1.025	-1.150	-1.280
H15	1.025	-1.150	1.280
H16	-0.535	-1.205	-2.081
H17	-0.535	-1.205	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0931	1.0962	1.5354	1.5354	2.5280	2.5280	2.9484	3.3721	2.1766	2.1766	2.1634	2.1634	2.8170	2.8170	3.4818	3.4818
H2	1.0931		1.7545	2.1747	2.1747	3.4804	3.4804	3.9426	4.2113	2.5345	2.5345	2.4746	2.4746	3.8204	3.8204	4.3211	4.3211
H3	1.0962	1.7545		2.1583	2.1583	2.8204	2.8204	3.3548	4.0189	2.4668	2.4668	3.0600	3.0600	2.6676	2.6676	3.8228	3.8228
C4	1.5354	2.1747	2.1583		2.5313	2.9202	1.5367	2.5169	2.8108	1.0946	3.4838	1.0963	2.8309	3.3379	2.1591	3.9094	2.1787
C5	1.5354	2.1747	2.1583	2.5313		1.5367	2.9202	2.5169	2.8108	3.4838	1.0946	2.8309	1.0963	2.1591	3.3379	2.1787	3.9094
C6	2.5280	3.4804	2.8204	2.9202	1.5367		2.4358	1.4641	2.0458	3.9047	2.1726	3.3492	2.1592	1.0961	2.7271	1.0926	3.3664
C7	2.5280	3.4804	2.8204	1.5367	2.9202	2.4358		1.4641	2.0458	2.1726	3.9047	2.1592	3.3492	2.7271	1.0961	3.3664	1.0926
N8	2.9484	3.9426	3.3548	2.5169	2.5169	1.4641	1.4641		1.0146	3.4472	3.4472	2.8291	2.8291	2.0776	2.0776	2.0871	2.0871
H9	3.3721	4.2113	4.0189	2.8108	2.8108	2.0458	2.0458	1.0146		3.7936	3.7936	2.7176	2.7176	2.9228	2.9228	2.3392	2.3392
H10	2.1766	2.5345	2.4668	1.0946	3.4838	3.9047	2.1726	3.4472	3.7936		4.3214	1.7584	3.8369	4.1401	2.4654	4.9385	2.5302
H11	2.1766	2.5345	2.4668	3.4838	1.0946	2.1726	3.9047	3.4472	3.7936	4.3214		3.8369	1.7584	2.4654	4.1401	2.5302	4.9385
H12	2.1634	2.4746	3.0600	1.0963	2.8309	3.3492	2.1592	2.8291	2.7176	1.7584	3.8369		2.6912	4.0292	3.0570	4.1615	2.4731
H13	2.1634	2.4746	3.0600	2.8309	1.0963	2.1592	3.3492	2.8291	2.7176	3.8369	1.7584	2.6912		3.0570	4.0292	2.4731	4.1615
H14	2.8170	3.8204	2.6676	3.3379	2.1591	1.0961	2.7271	2.0776	2.9228	4.1401	2.4654	4.0292	3.0570		2.5599	1.7542	3.7057
H15	2.8170	3.8204	2.6676	2.1591	3.3379	2.7271	1.0961	2.0776	2.9228	2.4654	4.1401	3.0570	4.0292	2.5599		3.7057	1.7542
H16	3.4818	4.3211	3.8228	3.9094	2.1787	1.0926	3.3664	2.0871	2.3392	4.9385	2.5302	4.1615	2.4731	1.7542	3.7057		4.1624
H17	3.4818	4.3211	3.8228	2.1787	3.9094	3.3664	1.0926	2.0871	2.3392	2.5302	4.9385	2.4731	4.1615	3.7057	1.7542	4.1624

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.745	C1	C4	H10	110.587
C1	C4	H12	109.444	C1	C5	C6	110.745
C1	C5	H11	110.587	C1	C5	H13	109.444
H2	C1	H3	106.527	H2	C1	C4	110.525
H2	C1	C5	110.525	H3	C1	C4	109.052
H3	C1	C5	109.052	C4	C1	C5	111.035
C4	C7	N8	113.990	C4	C7	H15	109.038
C4	C7	H17	110.782	C5	C6	N8	113.990
C5	C6	H14	109.038	C5	C6	H16	110.782
C6	C5	H11	110.182	C6	C5	H13	109.027
C6	N8	C7	112.578	C6	N8	H9	109.923
C7	C4	H10	110.182	C7	C4	H12	109.027
C7	N8	H9	109.923	N8	C6	H14	107.619
N8	C6	H16	108.565	N8	C7	H15	107.619
N8	C7	H17	108.565	H10	C4	H12	106.758
H11	C5	H13	106.758	H14	C6	H16	106.537
H15	C7	H17	106.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	H	0.123
3	H	0.106
4	C	-0.206
5	C	-0.206
6	C	-0.240
7	C	-0.240
8	N	-0.228
9	H	0.181
10	H	0.114
11	H	0.114
12	H	0.098
13	H	0.098
14	H	0.115
15	H	0.115
16	H	0.133
17	H	0.133

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

	x	y	z	Total
	-0.281	1.183	0.000	1.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.519	-0.182	0.000
y	-0.182	-44.289	0.000
z	0.000	0.000	-38.480

Traceless
	x	y	z
x	3.865	-0.182	0.000
y	-0.182	-6.289	0.000
z	0.000	0.000	2.424

Polar
3z²-r²	4.848
x²-y²	6.770
xy	-0.182
xz	0.000
yz	0.000

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

	x	y	z
x	9.056	0.295	0.000
y	0.295	9.649	0.000
z	0.000	0.000	10.395

<r²> (average value of r²) Å²

<r²>	159.317
(<r²>)^1/2	12.622

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)