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 HF/6-31G*

	hartrees
Energy at 0K	-250.188712
Energy at 298.15K	-250.203430
HF Energy	-250.188712
Nuclear repulsion energy	260.000047

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3384	0.56
2	A'	3251	2921	133.57
3	A'	3244	2915	8.53
4	A'	3232	2904	86.94
5	A'	3203	2878	10.64
6	A'	3184	2860	33.95
7	A'	3109	2793	152.75
8	A'	1669	1499	1.39
9	A'	1647	1480	3.00
10	A'	1633	1467	4.21
11	A'	1579	1419	7.23
12	A'	1526	1371	0.53
13	A'	1437	1291	1.62
14	A'	1405	1262	4.89
15	A'	1287	1156	8.24
16	A'	1157	1040	14.92
17	A'	1129	1015	0.51
18	A'	976	877	7.15
19	A'	952	856	17.76
20	A'	876	787	1.23
21	A'	856	769	81.85
22	A'	589	529	21.96
23	A'	463	416	8.53
24	A'	424	381	1.80
25	A'	259	233	2.18
26	A"	3244	2915	29.55
27	A"	3240	2911	113.18
28	A"	3203	2878	41.28
29	A"	3101	2786	21.13
30	A"	1661	1493	3.95
31	A"	1636	1470	0.53
32	A"	1624	1460	3.15
33	A"	1527	1372	1.79
34	A"	1508	1355	34.41
35	A"	1487	1336	7.39
36	A"	1412	1269	2.43
37	A"	1292	1161	4.89
38	A"	1278	1148	5.88
39	A"	1249	1122	16.26
40	A"	1140	1024	1.45
41	A"	1067	958	0.69
42	A"	943	847	0.01
43	A"	895	804	0.59
44	A"	483	434	0.98
45	A"	263	236	0.37

Unscaled Zero Point Vibrational Energy (zpe) 37551.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33740.4 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 HF/6-31G*

A	B	C
0.15190	0.14913	0.08507

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.632	1.330	0.000
H2	0.554	2.413	0.000
H3	1.694	1.092	0.000
C4	-0.016	0.747	1.260
C5	-0.016	0.747	-1.260
C6	-0.016	-0.779	-1.211
C7	-0.016	-0.779	1.211
N8	-0.681	-1.229	0.000
H9	-0.761	-2.226	0.000
H10	0.508	1.088	2.149
H11	0.508	1.088	-2.149
H12	-1.043	1.092	1.335
H13	-1.043	1.092	-1.335
H14	1.017	-1.140	-1.273
H15	1.017	-1.140	1.273
H16	-0.548	-1.181	-2.066
H17	-0.548	-1.181	2.066

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0863	1.0891	1.5315	1.5315	2.5159	2.5159	2.8755	3.8189	2.1659	2.1659	2.1549	2.1549	2.8044	2.8044	3.4588	3.4588
H2	1.0863		1.7451	2.1650	2.1650	3.4610	3.4610	3.8457	4.8223	2.5248	2.5248	2.4657	2.4657	3.8020	3.8020	4.2897	4.2897
H3	1.0891	1.7451		2.1519	2.1519	2.8090	2.8090	3.3211	4.1282	2.4546	2.4546	3.0458	3.0458	2.6569	2.6569	3.8032	3.8032
C4	1.5315	2.1650	2.1519		2.5198	2.9039	1.5267	2.4362	3.3143	1.0868	3.4656	1.0865	2.8118	3.3226	2.1509	3.8812	2.1567
C5	1.5315	2.1650	2.1519	2.5198		1.5267	2.9039	2.4362	3.3143	3.4656	1.0868	2.8118	1.0865	2.1509	3.3226	2.1567	3.8812
C6	2.5159	3.4610	2.8090	2.9039	1.5267		2.4215	1.4530	2.0291	3.8791	2.1542	3.3217	2.1378	1.0955	2.7135	1.0848	3.3441
C7	2.5159	3.4610	2.8090	1.5267	2.9039	2.4215		1.4530	2.0291	2.1542	3.8791	2.1378	3.3217	2.7135	1.0955	3.3441	1.0848
N8	2.8755	3.8457	3.3211	2.4362	2.4362	1.4530	1.4530		1.0007	3.3766	3.3766	2.7013	2.7013	2.1238	2.1238	2.0709	2.0709
H9	3.8189	4.8223	4.1282	3.3143	3.3143	2.0291	2.0291	1.0007		4.1492	4.1492	3.5874	3.5874	2.4417	2.4417	2.3252	2.3252
H10	2.1659	2.5248	2.4546	1.0868	3.4656	3.8791	2.1542	3.3766	4.1492		4.2978	1.7522	3.8134	4.1145	2.4476	4.9022	2.5045
H11	2.1659	2.5248	2.4546	3.4656	1.0868	2.1542	3.8791	3.3766	4.1492	4.2978		3.8134	1.7522	2.4476	4.1145	2.5045	4.9022
H12	2.1549	2.4657	3.0458	1.0865	2.8118	3.3217	2.1378	2.7013	3.5874	1.7522	3.8134		2.6692	4.0026	3.0377	4.1201	2.4384
H13	2.1549	2.4657	3.0458	2.8118	1.0865	2.1378	3.3217	2.7013	3.5874	3.8134	1.7522	2.6692		3.0377	4.0026	2.4384	4.1201
H14	2.8044	3.8020	2.6569	3.3226	2.1509	1.0955	2.7135	2.1238	2.4417	4.1145	2.4476	4.0026	3.0377		2.5451	1.7550	3.6874
H15	2.8044	3.8020	2.6569	2.1509	3.3226	2.7135	1.0955	2.1238	2.4417	2.4476	4.1145	3.0377	4.0026	2.5451		3.6874	1.7550
H16	3.4588	4.2897	3.8032	3.8812	2.1567	1.0848	3.3441	2.0709	2.3252	4.9022	2.5045	4.1201	2.4384	1.7550	3.6874		4.1322
H17	3.4588	4.2897	3.8032	2.1567	3.8812	3.3441	1.0848	2.0709	2.3252	2.5045	4.9022	2.4384	4.1201	3.6874	1.7550	4.1322

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.704	C1	C4	H10	110.481
C1	C4	H12	109.621	C1	C5	C6	110.704
C1	C5	H11	110.481	C1	C5	H13	109.621
H2	C1	H3	106.678	H2	C1	C4	110.436
H2	C1	C5	110.436	H3	C1	C4	109.243
H3	C1	C5	109.243	C4	C1	C5	110.707
C4	C7	N8	109.660	C4	C7	H15	109.114
C4	C7	H17	110.201	C5	C6	N8	109.660
C5	C6	H14	109.114	C5	C6	H16	110.201
C6	C5	H11	109.884	C6	C5	H13	108.608
C6	N8	C7	112.867	C6	N8	H9	110.210
C7	C4	H10	109.884	C7	C4	H12	108.608
C7	N8	H9	110.210	N8	C6	H14	112.123
N8	C6	H16	108.506	N8	C7	H15	112.123
N8	C7	H17	108.506	H10	C4	H12	107.466
H11	C5	H13	107.466	H14	C6	H16	107.204
H15	C7	H17	107.204

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	H	0.164
3	H	0.151
4	C	-0.309
5	C	-0.309
6	C	-0.125
7	C	-0.125
8	N	-0.701
9	H	0.339
10	H	0.158
11	H	0.158
12	H	0.168
13	H	0.168
14	H	0.128
15	H	0.128
16	H	0.166
17	H	0.166

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

	x	y	z	Total
	0.831	-0.486	0.000	0.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.519	-0.294	0.003
y	-0.294	-36.675	-0.001
z	0.003	-0.001	-38.164

Traceless
	x	y	z
x	-4.100	-0.294	0.003
y	-0.294	3.167	-0.001
z	0.003	-0.001	0.933

Polar
3z²-r²	1.867
x²-y²	-4.844
xy	-0.294
xz	0.003
yz	-0.001

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

	x	y	z
x	7.440	0.265	0.001
y	0.265	8.257	0.000
z	0.001	0.000	8.666

<r²> (average value of r²) Å²

<r²>	157.467
(<r²>)^1/2	12.549

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-250.187411
Energy at 298.15K	-250.202099
Nuclear repulsion energy	259.631687

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3357	0.43
2	A'	3253	2923	85.58
3	A'	3235	2907	97.98
4	A'	3231	2903	66.09
5	A'	3201	2876	51.89
6	A'	3184	2861	32.03
7	A'	3180	2857	28.33
8	A'	1657	1489	1.21
9	A'	1641	1474	4.38
10	A'	1633	1468	3.98
11	A'	1545	1388	11.29
12	A'	1526	1371	0.29
13	A'	1465	1316	0.43
14	A'	1399	1257	11.19
15	A'	1307	1175	3.51
16	A'	1137	1021	2.31
17	A'	1097	986	13.06
18	A'	988	888	21.61
19	A'	941	846	34.24
20	A'	874	786	10.00
21	A'	846	761	98.43
22	A'	601	540	2.27
23	A'	468	420	1.14
24	A'	414	372	6.49
25	A'	258	231	4.82
26	A"	3250	2920	60.97
27	A"	3226	2898	103.93
28	A"	3195	2871	9.64
29	A"	3177	2854	24.63
30	A"	1650	1482	13.33
31	A"	1638	1472	1.85
32	A"	1625	1460	3.92
33	A"	1525	1370	1.01
34	A"	1514	1360	3.52
35	A"	1483	1333	0.74
36	A"	1415	1271	0.73
37	A"	1329	1194	13.91
38	A"	1239	1113	26.19
39	A"	1218	1095	0.00
40	A"	1140	1024	2.44
41	A"	1036	931	4.13
42	A"	938	843	0.16
43	A"	881	792	0.29
44	A"	489	439	0.79
45	A"	253	227	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37518.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33709.9 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 HF/6-31G*

A	B	C
0.15083	0.14784	0.08495

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.323	0.000
H2	0.568	2.407	0.000
H3	1.702	1.081	0.000
C4	-0.009	0.742	1.260
C5	-0.009	0.742	-1.260
C6	-0.009	-0.790	-1.211
C7	-0.009	-0.790	1.211
N8	-0.602	-1.336	0.000
H9	-1.589	-1.162	0.000
H10	0.509	1.088	2.151
H11	0.509	1.088	-2.151
H12	-1.036	1.098	1.335
H13	-1.036	1.098	-1.335
H14	1.015	-1.152	-1.270
H15	1.015	-1.152	1.270
H16	-0.536	-1.201	-2.066
H17	-0.536	-1.201	2.066

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0863	1.0891	1.5320	1.5320	2.5203	2.5203	2.9351	3.3379	2.1680	2.1680	2.1547	2.1547	2.8076	2.8076	3.4670	3.4670
H2	1.0863		1.7445	2.1667	2.1667	3.4669	3.4669	3.9221	4.1700	2.5244	2.5244	2.4640	2.4640	3.8057	3.8057	4.3016	4.3016
H3	1.0891	1.7445		2.1517	2.1517	2.8095	2.8095	3.3391	3.9822	2.4597	2.4597	3.0461	3.0461	2.6598	2.6598	3.8054	3.8054
C4	1.5320	2.1667	2.1517		2.5202	2.9073	1.5322	2.5015	2.7760	1.0873	3.4677	1.0895	2.8138	3.3225	2.1531	3.8875	2.1680
C5	1.5320	2.1667	2.1517	2.5202		1.5322	2.9073	2.5015	2.7760	3.4677	1.0873	2.8138	1.0895	2.1531	3.3225	2.1680	3.8875
C6	2.5203	3.4669	2.8095	2.9073	1.5322		2.4223	1.4550	2.0251	3.8856	2.1624	3.3319	2.1522	1.0876	2.7087	1.0849	3.3444
C7	2.5203	3.4669	2.8095	1.5322	2.9073	2.4223		1.4550	2.0251	2.1624	3.8856	2.1522	3.3319	2.7087	1.0876	3.3444	1.0849
N8	2.9351	3.9221	3.3391	2.5015	2.5015	1.4550	1.4550		1.0026	3.4259	3.4259	2.8101	2.8101	2.0638	2.0638	2.0713	2.0713
H9	3.3379	4.1700	3.9822	2.7760	2.7760	2.0251	2.0251	1.0026		3.7534	3.7534	2.6820	2.6820	2.8968	2.8968	2.3190	2.3190
H10	2.1680	2.5244	2.4597	1.0873	3.4677	3.8856	2.1624	3.4259	3.7534		4.3025	1.7473	3.8136	4.1207	2.4595	4.9104	2.5170
H11	2.1680	2.5244	2.4597	3.4677	1.0873	2.1624	3.8856	3.4259	3.7534	4.3025		3.8136	1.7473	2.4595	4.1207	2.5170	4.9104
H12	2.1547	2.4640	3.0461	1.0895	2.8138	3.3319	2.1522	2.8101	2.6820	1.7473	3.8136		2.6707	4.0072	3.0450	4.1353	2.4631
H13	2.1547	2.4640	3.0461	2.8138	1.0895	2.1522	3.3319	2.8101	2.6820	3.8136	1.7473	2.6707		3.0450	4.0072	2.4631	4.1353
H14	2.8076	3.8057	2.6598	3.3225	2.1531	1.0876	2.7087	2.0638	2.8968	4.1207	2.4595	4.0072	3.0450		2.5407	1.7432	3.6791
H15	2.8076	3.8057	2.6598	2.1531	3.3225	2.7087	1.0876	2.0638	2.8968	2.4595	4.1207	3.0450	4.0072	2.5407		3.6791	1.7432
H16	3.4670	4.3016	3.8054	3.8875	2.1680	1.0849	3.3444	2.0713	2.3190	4.9104	2.5170	4.1353	2.4631	1.7432	3.6791		4.1317
H17	3.4670	4.3016	3.8054	2.1680	3.8875	3.3444	1.0849	2.0713	2.3190	2.5170	4.9104	2.4631	4.1353	3.6791	1.7432	4.1317

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.674	C1	C4	H10	110.581
C1	C4	H12	109.399	C1	C5	C6	110.674
C1	C5	H11	110.581	C1	C5	H13	109.399
H2	C1	H3	106.626	H2	C1	C4	110.532
H2	C1	C5	110.532	H3	C1	C4	109.188
H3	C1	C5	109.188	C4	C1	C5	110.672
C4	C7	N8	113.716	C4	C7	H15	109.373
C4	C7	H17	110.709	C5	C6	N8	113.716
C5	C6	H14	109.373	C5	C6	H16	110.709
C6	C5	H11	110.122	C6	C5	H13	109.193
C6	N8	C7	112.697	C6	N8	H9	109.601
C7	C4	H10	110.122	C7	C4	H12	109.193
C7	N8	H9	109.601	N8	C6	H14	107.648
N8	C6	H16	108.399	N8	C7	H15	107.648
N8	C7	H17	108.399	H10	C4	H12	106.781
H11	C5	H13	106.781	H14	C6	H16	106.719
H15	C7	H17	106.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	H	0.165
3	H	0.154
4	C	-0.323
5	C	-0.323
6	C	-0.137
7	C	-0.137
8	N	-0.680
9	H	0.328
10	H	0.160
11	H	0.160
12	H	0.147
13	H	0.147
14	H	0.160
15	H	0.160
16	H	0.168
17	H	0.168

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

	x	y	z	Total
	-0.275	1.248	0.000	1.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.107	-0.340	0.000
y	-0.340	-44.146	0.000
z	0.000	0.000	-38.114

Traceless
	x	y	z
x	4.023	-0.340	0.000
y	-0.340	-6.535	0.000
z	0.000	0.000	2.512

Polar
3z²-r²	5.025
x²-y²	7.039
xy	-0.340
xz	0.000
yz	0.000

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

	x	y	z
x	7.752	0.197	0.000
y	0.197	7.811	0.000
z	0.000	0.000	8.667

<r²> (average value of r²) Å²

<r²>	157.467
(<r²>)^1/2	12.549

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)