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	-251.840627
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	3416	0.09
2	A'	3097	2973	74.38
3	A'	3085	2962	12.59
4	A'	3081	2958	61.29
5	A'	3044	2922	19.35
6	A'	3023	2903	29.68
7	A'	2907	2791	166.87
8	A'	1496	1437	3.49
9	A'	1483	1423	7.69
10	A'	1472	1413	10.62
11	A'	1419	1363	1.49
12	A'	1376	1321	0.56
13	A'	1317	1265	1.19
14	A'	1286	1234	2.82
15	A'	1160	1113	5.44
16	A'	1068	1025	3.30
17	A'	1056	1014	9.88
18	A'	920	883	1.50
19	A'	868	833	16.68
20	A'	838	804	0.45
21	A'	769	738	82.50
22	A'	527	506	18.91
23	A'	423	406	6.32
24	A'	389	374	1.23
25	A'	244	234	1.30
26	A"	3092	2969	23.47
27	A"	3081	2958	80.02
28	A"	3045	2923	26.13
29	A"	2903	2787	30.02
30	A"	1490	1430	1.00
31	A"	1480	1421	1.49
32	A"	1462	1404	5.11
33	A"	1378	1323	0.12
34	A"	1358	1304	18.46
35	A"	1342	1289	12.77
36	A"	1294	1243	2.46
37	A"	1192	1144	10.98
38	A"	1167	1121	4.01
39	A"	1155	1109	8.86
40	A"	1075	1032	2.48
41	A"	974	935	0.78
42	A"	898	862	0.48
43	A"	813	781	0.32
44	A"	439	422	0.80
45	A"	246	237	0.38

Unscaled Zero Point Vibrational Energy (zpe) 34894.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33501.8 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	-251.825347
Energy at 298.15K	-251.839599
Nuclear repulsion energy	259.848386

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'	3520	3380	0.71
2	A'	3088	2964	69.30
3	A'	3082	2959	44.18
4	A'	3076	2953	52.05
5	A'	3027	2906	69.87
6	A'	3023	2902	40.71
7	A'	3019	2899	2.56
8	A'	1490	1431	3.57
9	A'	1475	1416	10.92
10	A'	1473	1415	6.81
11	A'	1390	1335	2.98
12	A'	1376	1321	2.10
13	A'	1339	1285	0.15
14	A'	1279	1228	7.96
15	A'	1183	1136	2.64
16	A'	1054	1012	1.23
17	A'	1018	977	9.04
18	A'	924	888	3.77
19	A'	861	827	43.87
20	A'	828	795	0.59
21	A'	763	733	100.97
22	A'	528	506	2.83
23	A'	424	407	1.07
24	A'	377	362	6.08
25	A'	235	226	4.65
26	A"	3086	2963	40.08
27	A"	3074	2952	77.36
28	A"	3024	2903	0.33
29	A"	3017	2896	41.86
30	A"	1491	1432	7.89
31	A"	1471	1413	4.94
32	A"	1462	1404	4.36
33	A"	1378	1323	0.50
34	A"	1363	1309	1.56
35	A"	1341	1288	1.65
36	A"	1298	1246	0.50
37	A"	1222	1174	16.35
38	A"	1144	1099	16.85
39	A"	1119	1075	0.19
40	A"	1073	1030	3.11
41	A"	943	905	4.33
42	A"	888	853	0.40
43	A"	799	767	0.04
44	A"	442	425	0.81
45	A"	231	222	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34858.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33467.8 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
0.15154	0.14818	0.08552

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	0.644	1.313	0.000
H2	0.592	2.405	0.000
H3	1.708	1.050	0.000
C4	-0.008	0.741	1.255
C5	-0.008	0.741	-1.255
C6	-0.008	-0.786	-1.204
C7	-0.008	-0.786	1.204
N8	-0.615	-1.336	0.000
H9	-1.606	-1.116	0.000
H10	0.507	1.092	2.154
H11	0.507	1.092	-2.154
H12	-1.044	1.096	1.324
H13	-1.044	1.096	-1.324
H14	1.027	-1.146	-1.242
H15	1.027	-1.146	1.242
H16	-0.517	-1.206	-2.075
H17	-0.517	-1.206	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0927	1.0966	1.5259	1.5259	2.5062	2.5062	2.9330	3.3109	2.1699	2.1699	2.1556	2.1556	2.7816	2.7816	3.4641	3.4641
H2	1.0927		1.7553	2.1690	2.1690	3.4627	3.4627	3.9307	4.1507	2.5242	2.5242	2.4783	2.4783	3.7868	3.7868	4.3098	4.3098
H3	1.0966	1.7553		2.1488	2.1488	2.7868	2.7868	3.3301	3.9591	2.4669	2.4669	3.0540	3.0540	2.6131	2.6131	3.7877	3.7877
C4	1.5259	2.1690	2.1488		2.5106	2.8949	1.5274	2.5014	2.7526	1.0939	3.4661	1.0966	2.8017	3.2965	2.1523	3.8910	2.1730
C5	1.5259	2.1690	2.1488	2.5106		1.5274	2.8949	2.5014	2.7526	3.4661	1.0939	2.8017	1.0966	2.1523	3.2965	2.1730	3.8910
C6	2.5062	3.4627	2.7868	2.8949	1.5274		2.4087	1.4565	2.0277	3.8822	2.1664	3.3171	2.1508	1.0967	2.6803	1.0924	3.3449
C7	2.5062	3.4627	2.7868	1.5274	2.8949	2.4087		1.4565	2.0277	2.1664	3.8822	2.1508	3.3171	2.6803	1.0967	3.3449	1.0924
N8	2.9330	3.9307	3.3301	2.5014	2.5014	1.4565	1.4565		1.0147	3.4343	3.4343	2.8015	2.8015	2.0673	2.0673	2.0811	2.0811
H9	3.3109	4.1507	3.9591	2.7526	2.7526	2.0277	2.0277	1.0147		3.7390	3.7390	2.6384	2.6384	2.9108	2.9108	2.3447	2.3447
H10	2.1699	2.5242	2.4669	1.0939	3.4661	3.8822	2.1664	3.4343	3.7390		4.3085	1.7589	3.8080	4.1002	2.4723	4.9209	2.5173
H11	2.1699	2.5242	2.4669	3.4661	1.0939	2.1664	3.8822	3.4343	3.7390	4.3085		3.8080	1.7589	2.4723	4.1002	2.5173	4.9209
H12	2.1556	2.4783	3.0540	1.0966	2.8017	3.3171	2.1508	2.8015	2.6384	1.7589	3.8080		2.6476	3.9867	3.0527	4.1384	2.4779
H13	2.1556	2.4783	3.0540	2.8017	1.0966	2.1508	3.3171	2.8015	2.6384	3.8080	1.7589	2.6476		3.0527	3.9867	2.4779	4.1384
H14	2.7816	3.7868	2.6131	3.2965	2.1523	1.0967	2.6803	2.0673	2.9108	4.1002	2.4723	3.9867	3.0527		2.4832	1.7554	3.6586
H15	2.7816	3.7868	2.6131	2.1523	3.2965	2.6803	1.0967	2.0673	2.9108	2.4723	4.1002	3.0527	3.9867	2.4832		3.6586	1.7554
H16	3.4641	4.3098	3.7877	3.8910	2.1730	1.0924	3.3449	2.0811	2.3447	4.9209	2.5173	4.1384	2.4779	1.7554	3.6586		4.1495
H17	3.4641	4.3098	3.7877	2.1730	3.8910	3.3449	1.0924	2.0811	2.3447	2.5173	4.9209	2.4779	4.1384	3.6586	1.7554	4.1495

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.332	C1	C4	H10	110.764
C1	C4	H12	109.473	C1	C5	C6	110.332
C1	C5	H11	110.764	C1	C5	H13	109.473
H2	C1	H3	106.596	H2	C1	C4	110.766
H2	C1	C5	110.766	H3	C1	C4	108.942
H3	C1	C5	108.942	C4	C1	C5	110.707
C4	C7	N8	113.898	C4	C7	H15	109.108
C4	C7	H17	110.990	C5	C6	N8	113.898
C5	C6	H14	109.108	C5	C6	H16	110.990
C6	C5	H11	110.375	C6	C5	H13	108.991
C6	N8	C7	111.558	C6	N8	H9	108.966
C7	C4	H10	110.375	C7	C4	H12	108.991
C7	N8	H9	108.966	N8	C6	H14	107.287
N8	C6	H16	108.622	N8	C7	H15	107.287
N8	C7	H17	108.622	H10	C4	H12	106.823
H11	C5	H13	106.823	H14	C6	H16	106.622
H15	C7	H17	106.622

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.265
2	H	0.131
3	H	0.128
4	C	-0.253
5	C	-0.253
6	C	-0.160
7	C	-0.160
8	N	-0.365
9	H	0.185
10	H	0.125
11	H	0.125
12	H	0.120
13	H	0.120
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131

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

	x	y	z	Total
	-0.244	1.102	0.000	1.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.103	-0.322	0.000
y	-0.322	-43.423	0.000
z	0.000	0.000	-37.951

Traceless
	x	y	z
x	3.584	-0.322	0.000
y	-0.322	-5.897	0.000
z	0.000	0.000	2.313

Polar
3z²-r²	4.626
x²-y²	6.320
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	8.695	0.249	0.000
y	0.249	9.097	0.000
z	0.000	0.000	9.948

<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)