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 B1B95/6-311G*

	hartrees
Energy at 0K	-251.826302
Energy at 298.15K	-251.840601
Nuclear repulsion energy	260.393865

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3411	0.09
2	A'	3097	2968	74.38
3	A'	3085	2957	12.59
4	A'	3081	2953	61.29
5	A'	3044	2918	19.35
6	A'	3023	2898	29.68
7	A'	2907	2786	166.87
8	A'	1496	1434	3.49
9	A'	1483	1421	7.69
10	A'	1472	1411	10.62
11	A'	1419	1360	1.49
12	A'	1376	1319	0.56
13	A'	1317	1263	1.19
14	A'	1286	1232	2.82
15	A'	1160	1112	5.44
16	A'	1068	1024	3.30
17	A'	1056	1012	9.88
18	A'	920	882	1.50
19	A'	868	832	16.68
20	A'	838	803	0.45
21	A'	769	737	82.50
22	A'	527	505	18.91
23	A'	423	406	6.32
24	A'	389	373	1.23
25	A'	244	234	1.30
26	A"	3092	2964	23.47
27	A"	3081	2954	80.02
28	A"	3045	2919	26.13
29	A"	2903	2783	30.02
30	A"	1490	1428	1.00
31	A"	1480	1419	1.49
32	A"	1462	1402	5.11
33	A"	1378	1321	0.12
34	A"	1358	1302	18.46
35	A"	1342	1287	12.77
36	A"	1294	1241	2.46
37	A"	1192	1142	10.98
38	A"	1167	1119	4.01
39	A"	1155	1107	8.86
40	A"	1075	1030	2.48
41	A"	974	934	0.78
42	A"	898	860	0.48
43	A"	813	779	0.32
44	A"	439	421	0.80
45	A"	246	236	0.38

Unscaled Zero Point Vibrational Energy (zpe) 34894.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33449.5 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 B1B95/6-311G*

A	B	C
0.15283	0.14977	0.08590

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.317	0.000
H2	0.588	2.409	0.000
H3	1.703	1.051	0.000
C4	-0.014	0.745	1.254
C5	-0.014	0.745	-1.254
C6	-0.014	-0.775	-1.202
C7	-0.014	-0.775	1.202
N8	-0.703	-1.216	0.000
H9	-0.789	-2.224	0.000
H10	0.505	1.089	2.152
H11	0.505	1.089	-2.152
H12	-1.051	1.089	1.319
H13	-1.051	1.089	-1.319
H14	1.034	-1.130	-1.237
H15	1.034	-1.130	1.237
H16	-0.528	-1.186	-2.073
H17	-0.528	-1.186	2.073

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0927	1.0967	1.5253	1.5253	2.4996	2.4996	2.8668	3.8181	2.1684	2.1684	2.1559	2.1559	2.7701	2.7701	3.4536	3.4536
H2	1.0927		1.7569	2.1683	2.1683	3.4557	3.4557	3.8475	4.8326	2.5258	2.5258	2.4831	2.4831	3.7749	3.7749	4.2971	4.2971
H3	1.0967	1.7569		2.1485	2.1485	2.7802	2.7802	3.3063	4.1155	2.4637	2.4637	3.0539	3.0539	2.5956	2.5956	3.7795	3.7795
C4	1.5253	2.1683	2.1485		2.5081	2.8883	1.5212	2.4277	3.3149	1.0930	3.4628	1.0941	2.7950	3.2893	2.1480	3.8814	2.1599
C5	1.5253	2.1683	2.1485	2.5081		1.5212	2.8883	2.4277	3.3149	3.4628	1.0930	2.7950	1.0941	2.1480	3.2893	2.1599	3.8814
C6	2.4996	3.4557	2.7802	2.8883	1.5212		2.4035	1.4537	2.0355	3.8723	2.1561	3.3018	2.1360	1.1067	2.6780	1.0922	3.3406
C7	2.4996	3.4557	2.7802	1.5212	2.8883	2.4035		1.4537	2.0355	2.1561	3.8723	2.1360	3.3018	2.6780	1.1067	3.3406	1.0922
N8	2.8668	3.8475	3.3063	2.4277	2.4277	1.4537	1.4537		1.0116	3.3773	3.3773	2.6780	2.6780	2.1340	2.1340	2.0809	2.0809
H9	3.8181	4.8326	4.1155	3.3149	3.3149	2.0355	2.0355	1.0116		4.1573	4.1573	3.5752	3.5752	2.4592	2.4592	2.3332	2.3332
H10	2.1684	2.5258	2.4637	1.0930	3.4628	3.8723	2.1561	3.3773	4.1573		4.3045	1.7651	3.8038	4.0856	2.4579	4.9092	2.5002
H11	2.1684	2.5258	2.4637	3.4628	1.0930	2.1561	3.8723	3.3773	4.1573	4.3045		3.8038	1.7651	2.4579	4.0856	2.5002	4.9092
H12	2.1559	2.4831	3.0539	1.0941	2.7950	3.3018	2.1360	2.6780	3.5752	1.7651	3.8038		2.6375	3.9749	3.0453	4.1175	2.4530
H13	2.1559	2.4831	3.0539	2.7950	1.0941	2.1360	3.3018	2.6780	3.5752	3.8038	1.7651	2.6375		3.0453	3.9749	2.4530	4.1175
H14	2.7701	3.7749	2.5956	3.2893	2.1480	1.1067	2.6780	2.1340	2.4592	4.0856	2.4579	3.9749	3.0453		2.4742	1.7725	3.6608
H15	2.7701	3.7749	2.5956	2.1480	3.2893	2.6780	1.1067	2.1340	2.4592	2.4579	4.0856	3.0453	3.9749	2.4742		3.6608	1.7725
H16	3.4536	4.2971	3.7795	3.8814	2.1599	1.0922	3.3406	2.0809	2.3332	4.9092	2.5002	4.1175	2.4530	1.7725	3.6608		4.1466
H17	3.4536	4.2971	3.7795	2.1599	3.8814	3.3406	1.0922	2.0809	2.3332	2.5002	4.9092	2.4530	4.1175	3.6608	1.7725	4.1466

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.267	C1	C4	H10	110.742
C1	C4	H12	109.684	C1	C5	C6	110.267
C1	C5	H11	110.742	C1	C5	H13	109.684
H2	C1	H3	106.726	H2	C1	C4	110.749
H2	C1	C5	110.749	H3	C1	C4	108.952
H3	C1	C5	108.952	C4	C1	C5	110.603
C4	C7	N8	109.360	C4	C7	H15	108.626
C4	C7	H17	110.402	C5	C6	N8	109.360
C5	C6	H14	108.626	C5	C6	H16	110.402
C6	C5	H11	110.047	C6	C5	H13	108.414
C6	N8	C7	111.515	C6	N8	H9	110.015
C7	C4	H10	110.047	C7	C4	H12	108.414
C7	N8	H9	110.015	N8	C6	H14	112.201
N8	C6	H16	108.809	N8	C7	H15	112.201
N8	C7	H17	108.809	H10	C4	H12	107.616
H11	C5	H13	107.616	H14	C6	H16	107.429
H15	C7	H17	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	H	0.130
3	H	0.124
4	C	-0.237
5	C	-0.237
6	C	-0.142
7	C	-0.142
8	N	-0.390
9	H	0.197
10	H	0.125
11	H	0.125
12	H	0.134
13	H	0.134
14	H	0.104
15	H	0.104
16	H	0.124
17	H	0.124

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

	x	y	z	Total
	0.655	-0.526	0.000	0.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.280	0.063	0.000
y	0.063	-36.497	0.000
z	0.000	0.000	-37.980

Traceless
	x	y	z
x	-4.041	0.063	0.000
y	0.063	3.133	0.000
z	0.000	0.000	0.908

Polar
3z²-r²	1.817
x²-y²	-4.783
xy	0.063
xz	0.000
yz	0.000

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

	x	y	z
x	8.547	0.267	0.000
y	0.267	9.494	0.000
z	0.000	0.000	9.927

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-251.811302
Energy at 298.15K	-251.825560
Nuclear repulsion energy	259.842082

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3367	3.14
2	A'	3090	2962	74.72
3	A'	3082	2955	54.73
4	A'	3076	2949	60.02
5	A'	3030	2904	88.67
6	A'	3027	2902	18.19
7	A'	3022	2897	12.23
8	A'	1505	1443	4.21
9	A'	1489	1427	17.02
10	A'	1488	1426	2.26
11	A'	1400	1342	2.99
12	A'	1386	1329	2.09
13	A'	1349	1293	0.11
14	A'	1289	1235	8.86
15	A'	1191	1141	3.25
16	A'	1057	1013	1.11
17	A'	1020	978	8.75
18	A'	928	890	6.12
19	A'	866	830	48.44
20	A'	830	796	0.39
21	A'	770	738	106.58
22	A'	531	509	3.00
23	A'	426	408	1.10
24	A'	380	364	6.57
25	A'	237	228	5.13
26	A"	3088	2960	46.72
27	A"	3074	2947	84.54
28	A"	3027	2902	1.56
29	A"	3020	2895	43.63
30	A"	1509	1446	8.82
31	A"	1484	1423	6.48
32	A"	1476	1415	3.52
33	A"	1386	1329	0.39
34	A"	1373	1316	1.83
35	A"	1350	1294	1.64
36	A"	1308	1254	0.46
37	A"	1228	1177	15.72
38	A"	1148	1101	18.21
39	A"	1127	1080	0.08
40	A"	1074	1030	3.15
41	A"	948	909	4.93
42	A"	890	853	0.45
43	A"	802	769	0.03
44	A"	443	425	0.87
45	A"	232	222	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34983.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33535.0 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 B1B95/6-311G*

A	B	C
0.15166	0.14808	0.08551

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.314	0.000
H2	0.592	2.406	0.000
H3	1.709	1.053	0.000
C4	-0.008	0.741	1.255
C5	-0.008	0.741	-1.255
C6	-0.008	-0.785	-1.204
C7	-0.008	-0.785	1.204
N8	-0.614	-1.337	0.000
H9	-1.606	-1.121	0.000
H10	0.506	1.093	2.154
H11	0.506	1.093	-2.154
H12	-1.043	1.097	1.325
H13	-1.043	1.097	-1.325
H14	1.026	-1.148	-1.243
H15	1.026	-1.148	1.243
H16	-0.517	-1.207	-2.074
H17	-0.517	-1.207	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0933	1.0970	1.5253	1.5253	2.5057	2.5057	2.9343	3.3146	2.1701	2.1701	2.1561	2.1561	2.7837	2.7837	3.4644	3.4644
H2	1.0933		1.7539	2.1693	2.1693	3.4628	3.4628	3.9329	4.1557	2.5245	2.5245	2.4787	2.4787	3.7893	3.7893	4.3110	4.3110
H3	1.0970	1.7539		2.1495	2.1495	2.7888	2.7888	3.3336	3.9643	2.4680	2.4680	3.0552	3.0552	2.6182	2.6182	3.7903	3.7903
C4	1.5253	2.1693	2.1495		2.5092	2.8935	1.5270	2.5023	2.7556	1.0945	3.4655	1.0971	2.8027	3.2977	2.1533	3.8900	2.1739
C5	1.5253	2.1693	2.1495	2.5092		1.5270	2.8935	2.5023	2.7556	3.4655	1.0945	2.8027	1.0971	2.1533	3.2977	2.1739	3.8900
C6	2.5057	3.4628	2.7888	2.8935	1.5270		2.4074	1.4565	2.0283	3.8818	2.1668	3.3184	2.1518	1.0967	2.6810	1.0928	3.3435
C7	2.5057	3.4628	2.7888	1.5270	2.8935	2.4074		1.4565	2.0283	2.1668	3.8818	2.1518	3.3184	2.6810	1.0967	3.3435	1.0928
N8	2.9343	3.9329	3.3336	2.5023	2.5023	1.4565	1.4565		1.0150	3.4355	3.4355	2.8053	2.8053	2.0668	2.0668	2.0800	2.0800
H9	3.3146	4.1557	3.9643	2.7556	2.7556	2.0283	2.0283	1.0150		3.7419	3.7419	2.6447	2.6447	2.9108	2.9108	2.3436	2.3436
H10	2.1701	2.5245	2.4680	1.0945	3.4655	3.8818	2.1668	3.4355	3.7419		4.3090	1.7571	3.8092	4.1028	2.4740	4.9208	2.5186
H11	2.1701	2.5245	2.4680	3.4655	1.0945	2.1668	3.8818	3.4355	3.7419	4.3090		3.8092	1.7571	2.4740	4.1028	2.5186	4.9208
H12	2.1561	2.4787	3.0552	1.0971	2.8027	3.3184	2.1518	2.8053	2.6447	1.7571	3.8092		2.6509	3.9900	3.0544	4.1403	2.4795
H13	2.1561	2.4787	3.0552	2.8027	1.0971	2.1518	3.3184	2.8053	2.6447	3.8092	1.7571	2.6509		3.0544	3.9900	2.4795	4.1403
H14	2.7837	3.7893	2.6182	3.2977	2.1533	1.0967	2.6810	2.0668	2.9108	4.1028	2.4740	3.9900	3.0544		2.4861	1.7538	3.6588
H15	2.7837	3.7893	2.6182	2.1533	3.2977	2.6810	1.0967	2.0668	2.9108	2.4740	4.1028	3.0544	3.9900	2.4861		3.6588	1.7538
H16	3.4644	4.3110	3.7903	3.8900	2.1739	1.0928	3.3435	2.0800	2.3436	4.9208	2.5186	4.1403	2.4795	1.7538	3.6588		4.1474
H17	3.4644	4.3110	3.7903	2.1739	3.8900	3.3435	1.0928	2.0800	2.3436	2.5186	4.9208	2.4795	4.1403	3.6588	1.7538	4.1474

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.354	C1	C4	H10	110.792
C1	C4	H12	109.526	C1	C5	C6	110.354
C1	C5	H11	110.792	C1	C5	H13	109.526
H2	C1	H3	106.408	H2	C1	C4	110.798
H2	C1	C5	110.798	H3	C1	C4	109.018
H3	C1	C5	109.018	C4	C1	C5	110.679
C4	C7	N8	113.991	C4	C7	H15	109.216
C4	C7	H17	111.070	C5	C6	N8	113.991
C5	C6	H14	109.216	C5	C6	H16	111.070
C6	C5	H11	110.405	C6	C5	H13	109.077
C6	N8	C7	111.475	C6	N8	H9	109.001
C7	C4	H10	110.405	C7	C4	H12	109.077
C7	N8	H9	109.001	N8	C6	H14	107.258
N8	C6	H16	108.519	N8	C7	H15	107.258
N8	C7	H17	108.519	H10	C4	H12	106.599
H11	C5	H13	106.599	H14	C6	H16	106.450
H15	C7	H17	106.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	H	0.221
3	H	0.214
4	C	-0.427
5	C	-0.427
6	C	-0.343
7	C	-0.343
8	N	-0.472
9	H	0.293
10	H	0.216
11	H	0.216
12	H	0.205
13	H	0.205
14	H	0.221
15	H	0.221
16	H	0.221
17	H	0.221

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

	x	y	z	Total
	-0.273	1.152	0.000	1.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.051	-0.319	0.000
y	-0.319	-43.744	0.000
z	0.000	0.000	-38.064

Traceless
	x	y	z
x	3.853	-0.319	0.000
y	-0.319	-6.186	0.000
z	0.000	0.000	2.333

Polar
3z²-r²	4.667
x²-y²	6.693
xy	-0.319
xz	0.000
yz	0.000

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

	x	y	z
x	8.612	0.236	0.000
y	0.236	8.958	0.000
z	0.000	0.000	9.813

<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: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)