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/6-311G**

	hartrees
Energy at 0K	-250.251729
Energy at 298.15K	-250.266466
Nuclear repulsion energy	259.992438

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3421	0.35
2	A'	3208	2915	138.95
3	A'	3202	2909	10.90
4	A'	3190	2898	94.64
5	A'	3160	2871	11.03
6	A'	3141	2854	34.56
7	A'	3065	2785	163.36
8	A'	1641	1490	1.90
9	A'	1619	1471	4.65
10	A'	1605	1458	5.21
11	A'	1559	1416	4.36
12	A'	1507	1369	0.13
13	A'	1424	1293	2.21
14	A'	1391	1264	3.85
15	A'	1274	1157	6.89
16	A'	1149	1044	14.36
17	A'	1121	1018	0.75
18	A'	967	879	4.38
19	A'	944	857	18.42
20	A'	869	790	1.13
21	A'	846	768	73.59
22	A'	585	531	21.87
23	A'	461	419	7.45
24	A'	423	384	1.72
25	A'	258	234	2.17
26	A"	3201	2909	53.99
27	A"	3197	2904	99.32
28	A"	3161	2871	37.53
29	A"	3057	2777	22.39
30	A"	1636	1486	3.01
31	A"	1615	1467	1.30
32	A"	1598	1452	3.64
33	A"	1509	1370	0.68
34	A"	1490	1354	30.56
35	A"	1468	1334	6.98
36	A"	1398	1270	1.92
37	A"	1281	1164	5.84
38	A"	1265	1149	5.76
39	A"	1238	1125	15.83
40	A"	1131	1028	1.66
41	A"	1055	959	0.70
42	A"	936	851	0.02
43	A"	886	805	0.66
44	A"	481	437	0.93
45	A"	262	238	0.29

Unscaled Zero Point Vibrational Energy (zpe) 37119.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33723.0 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 HF/6-311G**

A	B	C
0.15189	0.14914	0.08505

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.629	1.330	0.000
H2	0.548	2.414	0.000
H3	1.693	1.096	0.000
C4	-0.016	0.747	1.260
C5	-0.016	0.747	-1.260
C6	-0.016	-0.778	-1.211
C7	-0.016	-0.778	1.211
N8	-0.680	-1.231	0.000
H9	-0.755	-2.227	0.000
H10	0.510	1.088	2.149
H11	0.510	1.088	-2.149
H12	-1.044	1.091	1.337
H13	-1.044	1.091	-1.337
H14	1.018	-1.139	-1.273
H15	1.018	-1.139	1.273
H16	-0.548	-1.179	-2.068
H17	-0.548	-1.179	2.068

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0866	1.0899	1.5308	1.5308	2.5156	2.5156	2.8761	3.8166	2.1657	2.1657	2.1549	2.1549	2.8050	2.8050	3.4580	3.4580
H2	1.0866		1.7460	2.1645	2.1645	3.4605	3.4605	3.8462	4.8202	2.5254	2.5254	2.4645	2.4645	3.8030	3.8030	4.2881	4.2881
H3	1.0899	1.7460		2.1516	2.1516	2.8104	2.8104	3.3231	4.1268	2.4532	2.4532	3.0465	3.0465	2.6586	2.6586	3.8042	3.8042
C4	1.5308	2.1645	2.1516		2.5200	2.9037	1.5259	2.4372	3.3130	1.0871	3.4657	1.0874	2.8143	3.3225	2.1506	3.8816	2.1552
C5	1.5308	2.1645	2.1516	2.5200		1.5259	2.9037	2.4372	3.3130	3.4657	1.0871	2.8143	1.0874	2.1506	3.3225	2.1552	3.8816
C6	2.5156	3.4605	2.8104	2.9037	1.5259		2.4219	1.4533	2.0274	3.8787	2.1533	3.3233	2.1375	1.0967	2.7142	1.0853	3.3457
C7	2.5156	3.4605	2.8104	1.5259	2.9037	2.4219		1.4533	2.0274	2.1533	3.8787	2.1375	3.3233	2.7142	1.0967	3.3457	1.0853
N8	2.8761	3.8462	3.3231	2.4372	2.4372	1.4533	1.4533		0.9986	3.3774	3.3774	2.7041	2.7041	2.1238	2.1238	2.0726	2.0726
H9	3.8166	4.8202	4.1268	3.3130	3.3130	2.0274	2.0274	0.9986		4.1473	4.1473	3.5888	3.5888	2.4385	2.4385	2.3272	2.3272
H10	2.1657	2.5254	2.4532	1.0871	3.4657	3.8787	2.1533	3.3774	4.1473		4.2974	1.7532	3.8162	4.1136	2.4461	4.9025	2.5025
H11	2.1657	2.5254	2.4532	3.4657	1.0871	2.1533	3.8787	3.3774	4.1473	4.2974		3.8162	1.7532	2.4461	4.1136	2.5025	4.9025
H12	2.1549	2.4645	3.0465	1.0874	2.8143	3.3233	2.1375	2.7041	3.5888	1.7532	3.8162		2.6737	4.0046	3.0383	4.1222	2.4363
H13	2.1549	2.4645	3.0465	2.8143	1.0874	2.1375	3.3233	2.7041	3.5888	3.8162	1.7532	2.6737		3.0383	4.0046	2.4363	4.1222
H14	2.8050	3.8030	2.6586	3.3225	2.1506	1.0967	2.7142	2.1238	2.4385	4.1136	2.4461	4.0046	3.0383		2.5452	1.7566	3.6894
H15	2.8050	3.8030	2.6586	2.1506	3.3225	2.7142	1.0967	2.1238	2.4385	2.4461	4.1136	3.0383	4.0046	2.5452		3.6894	1.7566
H16	3.4580	4.2881	3.8042	3.8816	2.1552	1.0853	3.3457	2.0726	2.3272	4.9025	2.5025	4.1222	2.4363	1.7566	3.6894		4.1355
H17	3.4580	4.2881	3.8042	2.1552	3.8816	3.3457	1.0853	2.0726	2.3272	2.5025	4.9025	2.4363	4.1222	3.6894	1.7566	4.1355

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.762	C1	C4	H10	110.484
C1	C4	H12	109.618	C1	C5	C6	110.762
C1	C5	H11	110.484	C1	C5	H13	109.618
H2	C1	H3	106.680	H2	C1	C4	110.422
H2	C1	C5	110.422	H3	C1	C4	109.215
H3	C1	C5	109.215	C4	C1	C5	110.785
C4	C7	N8	109.761	C4	C7	H15	109.079
C4	C7	H17	110.113	C5	C6	N8	109.761
C5	C6	H14	109.079	C5	C6	H16	110.113
C6	C5	H11	109.848	C6	C5	H13	108.590
C6	N8	C7	112.866	C6	N8	H9	110.178
C7	C4	H10	109.848	C7	C4	H12	108.590
C7	N8	H9	110.178	N8	C6	H14	112.030
N8	C6	H16	108.594	N8	C7	H15	112.030
N8	C7	H17	108.594	H10	C4	H12	107.457
H11	C5	H13	107.457	H14	C6	H16	107.228
H15	C7	H17	107.228

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.213
2	H	0.097
3	H	0.087
4	C	-0.166
5	C	-0.166
6	C	-0.015
7	C	-0.015
8	N	-0.481
9	H	0.180
10	H	0.091
11	H	0.091
12	H	0.098
13	H	0.098
14	H	0.067
15	H	0.067
16	H	0.090
17	H	0.090

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

	x	y	z	Total
	0.794	-0.477	0.000	0.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.537	-0.263	0.000
y	-0.263	-36.933	0.000
z	0.000	0.000	-38.310

Traceless
	x	y	z
x	-3.915	-0.263	0.000
y	-0.263	2.990	0.000
z	0.000	0.000	0.925

Polar
3z²-r²	1.850
x²-y²	-4.603
xy	-0.263
xz	0.000
yz	0.000

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

	x	y	z
x	7.953	0.253	0.000
y	0.253	8.867	0.000
z	0.000	0.000	9.265

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-250.250319
Energy at 298.15K	-250.265022
Nuclear repulsion energy	259.641667

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3395	0.01
2	A'	3209	2916	90.97
3	A'	3193	2901	104.08
4	A'	3189	2897	74.62
5	A'	3157	2868	55.33
6	A'	3142	2854	32.98
7	A'	3138	2851	25.39
8	A'	1630	1481	1.54
9	A'	1615	1467	5.65
10	A'	1606	1459	4.87
11	A'	1526	1386	8.94
12	A'	1506	1368	0.67
13	A'	1451	1318	0.23
14	A'	1385	1258	9.36
15	A'	1293	1175	2.81
16	A'	1129	1025	2.97
17	A'	1090	990	13.01
18	A'	977	888	13.77
19	A'	933	848	34.19
20	A'	866	787	5.02
21	A'	836	759	95.71
22	A'	596	541	1.82
23	A'	466	424	1.13
24	A'	412	374	5.86
25	A'	254	231	4.42
26	A"	3206	2913	67.92
27	A"	3184	2893	108.26
28	A"	3151	2863	7.71
29	A"	3135	2848	25.51
30	A"	1631	1482	13.37
31	A"	1612	1464	2.20
32	A"	1599	1453	3.68
33	A"	1506	1368	0.45
34	A"	1495	1359	2.63
35	A"	1464	1330	1.22
36	A"	1401	1273	0.53
37	A"	1317	1196	14.01
38	A"	1229	1116	25.88
39	A"	1208	1097	0.08
40	A"	1131	1028	2.62
41	A"	1026	932	3.57
42	A"	932	846	0.09
43	A"	873	793	0.34
44	A"	486	442	0.63
45	A"	253	230	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37087.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33693.5 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 HF/6-311G**

A	B	C
0.15071	0.14801	0.08496

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.323	0.000
H2	0.565	2.407	0.000
H3	1.701	1.082	0.000
C4	-0.009	0.741	1.260
C5	-0.009	0.741	-1.260
C6	-0.009	-0.790	-1.212
C7	-0.009	-0.790	1.212
N8	-0.601	-1.336	0.000
H9	-1.586	-1.158	0.000
H10	0.511	1.086	2.151
H11	0.511	1.086	-2.151
H12	-1.037	1.096	1.337
H13	-1.037	1.096	-1.337
H14	1.016	-1.151	-1.273
H15	1.016	-1.151	1.273
H16	-0.535	-1.199	-2.068
H17	-0.535	-1.199	2.068

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0867	1.0898	1.5315	1.5315	2.5199	2.5199	2.9335	3.3322	2.1679	2.1679	2.1550	2.1550	2.8079	2.8079	3.4664	3.4664
H2	1.0867		1.7456	2.1665	2.1665	3.4665	3.4665	3.9204	4.1640	2.5250	2.5250	2.4639	2.4639	3.8060	3.8060	4.3005	4.3005
H3	1.0898	1.7456		2.1513	2.1513	2.8098	2.8098	3.3386	3.9779	2.4583	2.4583	3.0467	3.0467	2.6600	2.6600	3.8054	3.8054
C4	1.5315	2.1665	2.1513		2.5206	2.9076	1.5313	2.5005	2.7719	1.0877	3.4681	1.0902	2.8158	3.3237	2.1520	3.8887	2.1667
C5	1.5315	2.1665	2.1513	2.5206		1.5313	2.9076	2.5005	2.7719	3.4681	1.0877	2.8158	1.0902	2.1520	3.3237	2.1667	3.8887
C6	2.5199	3.4665	2.8098	2.9076	1.5313		2.4237	1.4554	2.0230	3.8856	2.1611	3.3330	2.1512	1.0887	2.7119	1.0854	3.3473
C7	2.5199	3.4665	2.8098	1.5313	2.9076	2.4237		1.4554	2.0230	2.1611	3.8856	2.1512	3.3330	2.7119	1.0887	3.3473	1.0854
N8	2.9335	3.9204	3.3386	2.5005	2.5005	1.4554	1.4554		1.0007	3.4250	3.4250	2.8092	2.8092	2.0664	2.0664	2.0740	2.0740
H9	3.3322	4.1640	3.9779	2.7719	2.7719	2.0230	2.0230	1.0007		3.7501	3.7501	2.6780	2.6780	2.8969	2.8969	2.3207	2.3207
H10	2.1679	2.5250	2.4583	1.0877	3.4681	3.8856	2.1611	3.4250	3.7501		4.3023	1.7490	3.8162	4.1210	2.4560	4.9114	2.5147
H11	2.1679	2.5250	2.4583	3.4681	1.0877	2.1611	3.8856	3.4250	3.7501	4.3023		3.8162	1.7490	2.4560	4.1210	2.5147	4.9114
H12	2.1550	2.4639	3.0467	1.0902	2.8158	3.3330	2.1512	2.8092	2.6780	1.7490	3.8162		2.6740	4.0093	3.0444	4.1374	2.4609
H13	2.1550	2.4639	3.0467	2.8158	1.0902	2.1512	3.3330	2.8092	2.6780	3.8162	1.7490	2.6740		3.0444	4.0093	2.4609	4.1374
H14	2.8079	3.8060	2.6600	3.3237	2.1520	1.0887	2.7119	2.0664	2.8969	4.1210	2.4560	4.0093	3.0444		2.5453	1.7438	3.6838
H15	2.8079	3.8060	2.6600	2.1520	3.3237	2.7119	1.0887	2.0664	2.8969	2.4560	4.1210	3.0444	4.0093	2.5453		3.6838	1.7438
H16	3.4664	4.3005	3.8054	3.8887	2.1667	1.0854	3.3473	2.0740	2.3207	4.9114	2.5147	4.1374	2.4609	1.7438	3.6838		4.1368
H17	3.4664	4.3005	3.8054	2.1667	3.8887	3.3473	1.0854	2.0740	2.3207	2.5147	4.9114	2.4609	4.1374	3.6838	1.7438	4.1368

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.720	C1	C4	H10	110.578
C1	C4	H12	109.411	C1	C5	C6	110.720
C1	C5	H11	110.578	C1	C5	H13	109.411
H2	C1	H3	106.645	H2	C1	C4	110.525
H2	C1	C5	110.525	H3	C1	C4	109.143
H3	C1	C5	109.143	C4	C1	C5	110.754
C4	C7	N8	113.676	C4	C7	H15	109.282
C4	C7	H17	110.636	C5	C6	N8	113.676
C5	C6	H14	109.282	C5	C6	H16	110.636
C6	C5	H11	110.060	C6	C5	H13	109.134
C6	N8	C7	112.754	C6	N8	H9	109.510
C7	C4	H10	110.060	C7	C4	H12	109.134
C7	N8	H9	109.510	N8	C6	H14	107.762
N8	C6	H16	108.552	N8	C7	H15	107.762
N8	C7	H17	108.552	H10	C4	H12	106.848
H11	C5	H13	106.848	H14	C6	H16	106.658
H15	C7	H17	106.658

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.202
2	H	0.098
3	H	0.090
4	C	-0.183
5	C	-0.183
6	C	-0.027
7	C	-0.027
8	N	-0.461
9	H	0.169
10	H	0.093
11	H	0.093
12	H	0.081
13	H	0.081
14	H	0.091
15	H	0.091
16	H	0.097
17	H	0.097

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

	x	y	z	Total
	-0.251	1.173	0.000	1.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.275	-0.329	0.000
y	-0.329	-44.065	0.000
z	0.000	0.000	-38.236

Traceless
	x	y	z
x	3.875	-0.329	0.000
y	-0.329	-6.310	0.000
z	0.000	0.000	2.434

Polar
3z²-r²	4.868
x²-y²	6.790
xy	-0.329
xz	0.000
yz	0.000

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

	x	y	z
x	8.185	0.216	0.000
y	0.216	8.468	0.000
z	0.000	0.000	9.272

<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: HF/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: HF/6-311G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)