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/6-311G**

	hartrees
Energy at 0K	-251.974907
Energy at 298.15K	-251.989256
Nuclear repulsion energy	258.601762

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3407	0.17
2	A'	3067	2965	93.51
3	A'	3057	2955	4.77
4	A'	3051	2950	70.64
5	A'	3021	2921	15.88
6	A'	3003	2903	27.84
7	A'	2890	2794	166.60
8	A'	1508	1458	2.15
9	A'	1494	1444	7.12
10	A'	1486	1437	8.20
11	A'	1422	1374	1.89
12	A'	1381	1335	0.24
13	A'	1314	1270	0.85
14	A'	1290	1247	2.83
15	A'	1166	1128	4.65
16	A'	1064	1029	9.76
17	A'	1049	1014	2.06
18	A'	908	877	2.34
19	A'	870	842	11.70
20	A'	818	791	0.48
21	A'	764	739	83.02
22	A'	546	528	21.19
23	A'	435	421	7.49
24	A'	395	382	1.38
25	A'	245	237	1.51
26	A"	3061	2959	14.37
27	A"	3054	2953	96.07
28	A"	3022	2921	28.06
29	A"	2883	2787	31.17
30	A"	1497	1447	0.14
31	A"	1487	1438	0.96
32	A"	1475	1426	4.68
33	A"	1378	1332	0.34
34	A"	1364	1319	7.48
35	A"	1347	1303	21.82
36	A"	1295	1252	2.21
37	A"	1185	1145	5.16
38	A"	1170	1131	4.24
39	A"	1131	1093	18.71
40	A"	1063	1028	2.03
41	A"	981	949	0.84
42	A"	879	849	0.22
43	A"	820	793	0.64
44	A"	452	437	0.84
45	A"	244	236	0.36

Unscaled Zero Point Vibrational Energy (zpe) 34777.1 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 33622.5 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/6-311G**

A	B	C
0.15035	0.14774	0.08432

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.334	0.000
H2	0.554	2.426	0.000
H3	1.703	1.096	0.000
C4	-0.014	0.750	1.266
C5	-0.014	0.750	-1.266
C6	-0.014	-0.781	-1.216
C7	-0.014	-0.781	1.216
N8	-0.693	-1.233	0.000
H9	-0.771	-2.244	0.000
H10	0.516	1.093	2.160
H11	0.516	1.093	-2.160
H12	-1.050	1.095	1.344
H13	-1.050	1.095	-1.344
H14	1.033	-1.140	-1.271
H15	1.033	-1.140	1.271
H16	-0.543	-1.189	-2.082
H17	-0.543	-1.189	2.082

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0945	1.0979	1.5360	1.5360	2.5237	2.5237	2.8887	3.8428	2.1769	2.1769	2.1659	2.1659	2.8103	2.8103	3.4754	3.4754
H2	1.0945		1.7576	2.1759	2.1759	3.4766	3.4766	3.8657	4.8541	2.5389	2.5389	2.4804	2.4804	3.8158	3.8158	4.3133	4.3133
H3	1.0979	1.7576		2.1605	2.1605	2.8192	2.8192	3.3414	4.1559	2.4650	2.4650	3.0636	3.0636	2.6576	2.6576	3.8206	3.8206
C4	1.5360	2.1759	2.1605		2.5312	2.9156	1.5315	2.4482	3.3369	1.0949	3.4836	1.0955	2.8295	3.3313	2.1598	3.9044	2.1688
C5	1.5360	2.1759	2.1605	2.5312		1.5315	2.9156	2.4482	3.3369	3.4836	1.0949	2.8295	1.0955	2.1598	3.3313	2.1688	3.9044
C6	2.5237	3.4766	2.8192	2.9156	1.5315		2.4317	1.4644	2.0471	3.8977	2.1644	3.3390	2.1473	1.1076	2.7216	1.0938	3.3650
C7	2.5237	3.4766	2.8192	1.5315	2.9156	2.4317		1.4644	2.0471	2.1644	3.8977	2.1473	3.3390	2.7216	1.1076	3.3650	1.0938
N8	2.8887	3.8657	3.3414	2.4482	2.4482	1.4644	1.4644		1.0139	3.3969	3.3969	2.7117	2.7117	2.1455	2.1455	2.0881	2.0881
H9	3.8428	4.8541	4.1559	3.3369	3.3369	2.0471	2.0471	1.0139		4.1780	4.1780	3.6101	3.6101	2.4669	2.4669	2.3453	2.3453
H10	2.1769	2.5389	2.4650	1.0949	3.4836	3.8977	2.1644	3.3969	4.1780		4.3208	1.7658	3.8387	4.1262	2.4585	4.9321	2.5164
H11	2.1769	2.5389	2.4650	3.4836	1.0949	2.1644	3.8977	3.3969	4.1780	4.3208		3.8387	1.7658	2.4585	4.1262	2.5164	4.9321
H12	2.1659	2.4804	3.0636	1.0955	2.8295	3.3390	2.1473	2.7117	3.6101	1.7658	3.8387		2.6888	4.0215	3.0559	4.1490	2.4530
H13	2.1659	2.4804	3.0636	2.8295	1.0955	2.1473	3.3390	2.7117	3.6101	3.8387	1.7658	2.6888		3.0559	4.0215	2.4530	4.1490
H14	2.8103	3.8158	2.6576	3.3313	2.1598	1.1076	2.7216	2.1455	2.4669	4.1262	2.4585	4.0215	3.0559		2.5416	1.7727	3.7049
H15	2.8103	3.8158	2.6576	2.1598	3.3313	2.7216	1.1076	2.1455	2.4669	2.4585	4.1262	3.0559	4.0215	2.5416		3.7049	1.7727
H16	3.4754	4.3133	3.8206	3.9044	2.1688	1.0938	3.3650	2.0881	2.3453	4.9321	2.5164	4.1490	2.4530	1.7727	3.7049		4.1644
H17	3.4754	4.3133	3.8206	2.1688	3.9044	3.3650	1.0938	2.0881	2.3453	2.5164	4.9321	2.4530	4.1490	3.7049	1.7727	4.1644

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.719	C1	C4	H10	110.554
C1	C4	H12	109.653	C1	C5	C6	110.719
C1	C5	H11	110.554	C1	C5	H13	109.653
H2	C1	H3	106.578	H2	C1	C4	110.499
H2	C1	C5	110.499	H3	C1	C4	109.088
H3	C1	C5	109.088	C4	C1	C5	110.968
C4	C7	N8	109.590	C4	C7	H15	108.785
C4	C7	H17	110.287	C5	C6	N8	109.590
C5	C6	H14	108.785	C5	C6	H16	110.287
C6	C5	H11	109.879	C6	C5	H13	108.509
C6	N8	C7	112.260	C6	N8	H9	110.056
C7	C4	H10	109.879	C7	C4	H12	108.509
C7	N8	H9	110.056	N8	C6	H14	112.322
N8	C6	H16	108.555	N8	C7	H15	112.322
N8	C7	H17	108.555	H10	C4	H12	107.444
H11	C5	H13	107.444	H14	C6	H16	107.275
H15	C7	H17	107.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	H	0.111
3	H	0.100
4	C	-0.193
5	C	-0.193
6	C	-0.093
7	C	-0.093
8	N	-0.390
9	H	0.184
10	H	0.105
11	H	0.105
12	H	0.109
13	H	0.109
14	H	0.081
15	H	0.081
16	H	0.106
17	H	0.106

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

	x	y	z	Total
	0.668	-0.507	0.000	0.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.651	-0.030	0.000
y	-0.030	-36.986	0.000
z	0.000	0.000	-38.465

Traceless
	x	y	z
x	-3.926	-0.030	0.000
y	-0.030	3.072	0.000
z	0.000	0.000	0.854

Polar
3z²-r²	1.707
x²-y²	-4.665
xy	-0.030
xz	0.000
yz	0.000

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

	x	y	z
x	8.575	0.277	0.000
y	0.277	9.576	0.000
z	0.000	0.000	10.030

<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/6-311G**

	hartrees
Energy at 0K	-251.973943
Energy at 298.15K	-251.988225
Nuclear repulsion energy	258.052942

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3372	1.13
2	A'	3062	2960	67.24
3	A'	3052	2951	60.33
4	A'	3045	2944	63.66
5	A'	3006	2906	79.39
6	A'	3002	2902	14.79
7	A'	2997	2898	8.49
8	A'	1503	1453	3.03
9	A'	1488	1439	11.83
10	A'	1486	1437	1.95
11	A'	1395	1349	2.94
12	A'	1378	1333	1.35
13	A'	1339	1295	0.02
14	A'	1281	1238	7.54
15	A'	1189	1149	2.69
16	A'	1046	1012	1.65
17	A'	1011	977	7.13
18	A'	915	885	11.20
19	A'	859	831	29.34
20	A'	813	786	3.00
21	A'	756	730	106.28
22	A'	551	532	2.38
23	A'	437	423	1.11
24	A'	382	369	5.92
25	A'	235	227	4.88
26	A"	3060	2958	47.31
27	A"	3043	2942	80.12
28	A"	3002	2903	0.07
29	A"	2995	2895	40.07
30	A"	1497	1447	5.54
31	A"	1483	1434	4.68
32	A"	1473	1424	4.38
33	A"	1380	1334	1.32
34	A"	1367	1321	1.31
35	A"	1352	1307	1.45
36	A"	1301	1258	0.61
37	A"	1213	1173	11.97
38	A"	1127	1090	4.80
39	A"	1112	1075	18.34
40	A"	1064	1028	3.01
41	A"	950	919	4.07
42	A"	869	841	0.07
43	A"	806	779	0.19
44	A"	455	440	0.71
45	A"	231	224	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34746.1 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 33592.5 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/6-311G**

A	B	C
0.14919	0.14607	0.08395

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.637	1.330	0.000
H2	0.565	2.422	0.000
H3	1.708	1.089	0.000
C4	-0.008	0.747	1.266
C5	-0.008	0.747	-1.266
C6	-0.008	-0.791	-1.218
C7	-0.008	-0.791	1.218
N8	-0.602	-1.353	0.000
H9	-1.602	-1.165	0.000
H10	0.516	1.096	2.163
H11	0.516	1.096	-2.163
H12	-1.044	1.102	1.347
H13	-1.044	1.102	-1.347
H14	1.026	-1.154	-1.278
H15	1.026	-1.154	1.278
H16	-0.535	-1.207	-2.082
H17	-0.535	-1.207	2.082

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0945	1.0980	1.5364	1.5364	2.5299	2.5299	2.9555	3.3519	2.1786	2.1786	2.1660	2.1660	2.8203	2.8203	3.4850	3.4850
H2	1.0945		1.7565	2.1772	2.1772	3.4841	3.4841	3.9515	4.1903	2.5373	2.5373	2.4786	2.4786	3.8255	3.8255	4.3261	4.3261
H3	1.0980	1.7565		2.1604	2.1604	2.8224	2.8224	3.3618	4.0041	2.4694	2.4694	3.0640	3.0640	2.6699	2.6699	3.8261	3.8261
C4	1.5364	2.1772	2.1604		2.5325	2.9217	1.5384	2.5226	2.7917	1.0959	3.4864	1.0980	2.8333	3.3395	2.1637	3.9120	2.1814
C5	1.5364	2.1772	2.1604	2.5325		1.5384	2.9217	2.5226	2.7917	3.4864	1.0959	2.8333	1.0980	2.1637	3.3395	2.1814	3.9120
C6	2.5299	3.4841	2.8224	2.9217	1.5384		2.4362	1.4670	2.0399	3.9073	2.1747	3.3522	2.1621	1.0978	2.7257	1.0939	3.3676
C7	2.5299	3.4841	2.8224	1.5384	2.9217	2.4362		1.4670	2.0399	2.1747	3.9073	2.1621	3.3522	2.7257	1.0978	3.3676	1.0939
N8	2.9555	3.9515	3.3618	2.5226	2.5226	1.4670	1.4670		1.0167	3.4534	3.4534	2.8350	2.8350	2.0793	2.0793	2.0881	2.0881
H9	3.3519	4.1903	4.0041	2.7917	2.7917	2.0399	2.0399	1.0167		3.7779	3.7779	2.6953	2.6953	2.9217	2.9217	2.3395	2.3395
H10	2.1786	2.5373	2.4694	1.0959	3.4864	3.9073	2.1747	3.4534	3.7779		4.3253	1.7605	3.8406	4.1422	2.4711	4.9423	2.5330
H11	2.1786	2.5373	2.4694	3.4864	1.0959	2.1747	3.9073	3.4534	3.7779	4.3253		3.8406	1.7605	2.4711	4.1422	2.5330	4.9423
H12	2.1660	2.4786	3.0640	1.0980	2.8333	3.3522	2.1621	2.8350	2.6953	1.7605	3.8406		2.6937	4.0328	3.0628	4.1651	2.4762
H13	2.1660	2.4786	3.0640	2.8333	1.0980	2.1621	3.3522	2.8350	2.6953	3.8406	1.7605	2.6937		3.0628	4.0328	2.4762	4.1651
H14	2.8203	3.8255	2.6699	3.3395	2.1637	1.0978	2.7257	2.0793	2.9217	4.1422	2.4711	4.0328	3.0628		2.5550	1.7572	3.7049
H15	2.8203	3.8255	2.6699	2.1637	3.3395	2.7257	1.0978	2.0793	2.9217	2.4711	4.1422	3.0628	4.0328	2.5550		3.7049	1.7572
H16	3.4850	4.3261	3.8261	3.9120	2.1814	1.0939	3.3676	2.0881	2.3395	4.9423	2.5330	4.1651	2.4762	1.7572	3.7049		4.1639
H17	3.4850	4.3261	3.8261	2.1814	3.9120	3.3676	1.0939	2.0881	2.3395	2.5330	4.9423	2.4762	4.1651	3.7049	1.7572	4.1639

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.731	C1	C4	H10	110.602
C1	C4	H12	109.480	C1	C5	C6	110.731
C1	C5	H11	110.602	C1	C5	H13	109.480
H2	C1	H3	106.477	H2	C1	C4	110.569
H2	C1	C5	110.569	H3	C1	C4	109.046
H3	C1	C5	109.046	C4	C1	C5	111.005
C4	C7	N8	114.122	C4	C7	H15	109.181
C4	C7	H17	110.799	C5	C6	N8	114.122
C5	C6	H14	109.181	C5	C6	H16	110.799
C6	C5	H11	110.156	C6	C5	H13	109.045
C6	N8	C7	112.264	C6	N8	H9	109.089
C7	C4	H10	110.156	C7	C4	H12	109.045
C7	N8	H9	109.089	N8	C6	H14	107.456
N8	C6	H16	108.371	N8	C7	H15	107.456
N8	C7	H17	108.371	H10	C4	H12	106.730
H11	C5	H13	106.730	H14	C6	H16	106.594
H15	C7	H17	106.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	H	0.112
3	H	0.103
4	C	-0.209
5	C	-0.209
6	C	-0.112
7	C	-0.112
8	N	-0.365
9	H	0.173
10	H	0.105
11	H	0.105
12	H	0.095
13	H	0.095
14	H	0.107
15	H	0.107
16	H	0.113
17	H	0.113

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

	x	y	z	Total
	-0.273	1.075	0.000	1.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.466	-0.213	0.000
y	-0.213	-43.885	0.000
z	0.000	0.000	-38.427

Traceless
	x	y	z
x	3.690	-0.213	0.000
y	-0.213	-5.939	0.000
z	0.000	0.000	2.249

Polar
3z²-r²	4.497
x²-y²	6.420
xy	-0.213
xz	0.000
yz	0.000

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

	x	y	z
x	8.745	0.271	0.000
y	0.271	9.169	0.000
z	0.000	0.000	10.043

<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/6-311G**

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/6-311G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)