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 B97D3/6-311G**

	hartrees
Energy at 0K	-251.811278
Energy at 298.15K	-251.825527
HF Energy	-251.811278
Nuclear repulsion energy	258.281228

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3408	1.39
2	A'	3023	2980	101.78
3	A'	3010	2967	10.30
4	A'	3006	2963	80.60
5	A'	2973	2930	20.32
6	A'	2954	2912	35.36
7	A'	2829	2788	191.25
8	A'	1476	1455	1.97
9	A'	1463	1442	6.69
10	A'	1456	1435	7.89
11	A'	1390	1370	2.51
12	A'	1349	1330	0.13
13	A'	1288	1269	0.58
14	A'	1264	1246	2.64
15	A'	1140	1124	4.54
16	A'	1048	1033	8.90
17	A'	1029	1014	2.48
18	A'	895	882	2.68
19	A'	852	840	10.64
20	A'	805	794	0.95
21	A'	751	740	83.56
22	A'	537	530	19.08
23	A'	429	423	7.20
24	A'	393	388	1.21
25	A'	242	239	1.34
26	A"	3018	2974	25.12
27	A"	3007	2964	103.33
28	A"	2973	2931	33.31
29	A"	2819	2779	38.30
30	A"	1464	1443	0.13
31	A"	1456	1435	0.40
32	A"	1444	1424	3.57
33	A"	1347	1328	0.25
34	A"	1332	1313	9.07
35	A"	1315	1296	20.05
36	A"	1270	1252	2.38
37	A"	1159	1143	4.31
38	A"	1145	1129	4.66
39	A"	1100	1084	21.34
40	A"	1044	1029	2.64
41	A"	962	948	0.77
42	A"	863	850	0.20
43	A"	803	792	0.77
44	A"	444	438	0.84
45	A"	240	236	0.37

Unscaled Zero Point Vibrational Energy (zpe) 34131.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33643.4 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 B97D3/6-311G**

A	B	C
0.15025	0.14727	0.08433

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.332	0.000
H2	0.576	2.428	0.000
H3	1.711	1.075	0.000
C4	-0.014	0.752	1.265
C5	-0.014	0.752	-1.265
C6	-0.014	-0.781	-1.214
C7	-0.014	-0.781	1.214
N8	-0.705	-1.231	0.000
H9	-0.768	-2.246	0.000
H10	0.513	1.095	2.166
H11	0.513	1.095	-2.166
H12	-1.055	1.098	1.335
H13	-1.055	1.098	-1.335
H14	1.039	-1.137	-1.258
H15	1.039	-1.137	1.258
H16	-0.537	-1.194	-2.087
H17	-0.537	-1.194	2.087

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0983	1.1018	1.5374	1.5374	2.5230	2.5230	2.8939	3.8445	2.1823	2.1823	2.1695	2.1695	2.7995	2.7995	3.4808	3.4808
H2	1.0983		1.7659	2.1817	2.1817	3.4818	3.4818	3.8770	4.8636	2.5438	2.5438	2.4924	2.4924	3.8090	3.8090	4.3258	4.3258
H3	1.1018	1.7659		2.1632	2.1632	2.8097	2.8097	3.3399	4.1439	2.4752	2.4752	3.0710	3.0710	2.6318	2.6318	3.8150	3.8150
C4	1.5374	2.1817	2.1632		2.5300	2.9148	1.5336	2.4512	3.3398	1.0987	3.4880	1.0992	2.8218	3.3228	2.1626	3.9106	2.1755
C5	1.5374	2.1817	2.1632	2.5300		1.5336	2.9148	2.4512	3.3398	3.4880	1.0987	2.8218	1.0992	2.1626	3.3228	2.1755	3.9106
C6	2.5230	3.4818	2.8097	2.9148	1.5336		2.4286	1.4679	2.0466	3.9018	2.1690	3.3336	2.1515	1.1127	2.7106	1.0978	3.3678
C7	2.5230	3.4818	2.8097	1.5336	2.9148	2.4286		1.4679	2.0466	2.1690	3.9018	2.1515	3.3336	2.7106	1.1127	3.3678	1.0978
N8	2.8939	3.8770	3.3399	2.4512	2.4512	1.4679	1.4679		1.0171	3.4038	3.4038	2.7069	2.7069	2.1529	2.1529	2.0941	2.0941
H9	3.8445	4.8636	4.1439	3.3398	3.3398	2.0466	2.0466	1.0171		4.1828	4.1828	3.6120	3.6120	2.4652	2.4652	2.3487	2.3487
H10	2.1823	2.5438	2.4752	1.0987	3.4880	3.9018	2.1690	3.4038	4.1828		4.3316	1.7741	3.8356	4.1210	2.4671	4.9424	2.5195
H11	2.1823	2.5438	2.4752	3.4880	1.0987	2.1690	3.9018	3.4038	4.1828	4.3316		3.8356	1.7741	2.4671	4.1210	2.5195	4.9424
H12	2.1695	2.4924	3.0710	1.0992	2.8218	3.3336	2.1515	2.7069	3.6120	1.7741	3.8356		2.6697	4.0129	3.0639	4.1507	2.4669
H13	2.1695	2.4924	3.0710	2.8218	1.0992	2.1515	3.3336	2.7069	3.6120	3.8356	1.7741	2.6697		3.0639	4.0129	2.4669	4.1507
H14	2.7995	3.8090	2.6318	3.3228	2.1626	1.1127	2.7106	2.1529	2.4652	4.1210	2.4671	4.0129	3.0639		2.5156	1.7820	3.6980
H15	2.7995	3.8090	2.6318	2.1626	3.3228	2.7106	1.1127	2.1529	2.4652	2.4671	4.1210	3.0639	4.0129	2.5156		3.6980	1.7820
H16	3.4808	4.3258	3.8150	3.9106	2.1755	1.0978	3.3678	2.0941	2.3487	4.9424	2.5195	4.1507	2.4669	1.7820	3.6980		4.1739
H17	3.4808	4.3258	3.8150	2.1755	3.9106	3.3678	1.0978	2.0941	2.3487	2.5195	4.9424	2.4669	4.1507	3.6980	1.7820	4.1739

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.605	C1	C4	H10	110.585
C1	C4	H12	109.600	C1	C5	C6	110.605
C1	C5	H11	110.585	C1	C5	H13	109.600
H2	C1	H3	106.771	H2	C1	C4	110.514
H2	C1	C5	110.514	H3	C1	C4	109.056
H3	C1	C5	109.056	C4	C1	C5	110.821
C4	C7	N8	109.658	C4	C7	H15	108.528
C4	C7	H17	110.186	C5	C6	N8	109.658
C5	C6	H14	108.528	C5	C6	H16	110.186
C6	C5	H11	109.875	C6	C5	H13	108.492
C6	N8	C7	112.322	C6	N8	H9	110.226
C7	C4	H10	109.875	C7	C4	H12	108.492
C7	N8	H9	110.226	N8	C6	H14	112.553
N8	C6	H16	108.584	N8	C7	H15	112.553
N8	C7	H17	108.584	H10	C4	H12	107.611
H11	C5	H13	107.611	H14	C6	H16	107.301
H15	C7	H17	107.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	H	0.110
3	H	0.100
4	C	-0.192
5	C	-0.192
6	C	-0.098
7	C	-0.098
8	N	-0.378
9	H	0.186
10	H	0.104
11	H	0.104
12	H	0.109
13	H	0.109
14	H	0.080
15	H	0.080
16	H	0.105
17	H	0.105

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

	x	y	z	Total
	0.641	-0.510	0.000	0.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.520	-0.003	0.000
y	-0.003	-36.802	0.000
z	0.000	0.000	-38.327

Traceless
	x	y	z
x	-3.955	-0.003	0.000
y	-0.003	3.121	0.000
z	0.000	0.000	0.834

Polar
3z²-r²	1.668
x²-y²	-4.718
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	8.825	0.284	0.000
y	0.284	9.845	0.000
z	0.000	0.000	10.325

<r²> (average value of r²) Å²

<r²>	158.968
(<r²>)^1/2	12.608

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-251.810858
Energy at 298.15K	-251.825041
HF Energy	-251.810858
Nuclear repulsion energy	257.712203

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3368	3.55
2	A'	3014	2971	93.15
3	A'	3006	2963	59.50
4	A'	2998	2955	69.32
5	A'	2956	2914	79.08
6	A'	2953	2910	21.22
7	A'	2949	2906	18.34
8	A'	1473	1452	2.92
9	A'	1457	1436	10.70
10	A'	1454	1434	1.88
11	A'	1364	1344	3.60
12	A'	1349	1330	1.05
13	A'	1311	1293	0.05
14	A'	1256	1238	7.63
15	A'	1165	1149	3.40
16	A'	1027	1012	1.35
17	A'	990	976	6.01
18	A'	907	894	17.70
19	A'	840	828	27.82
20	A'	800	788	5.68
21	A'	754	743	94.56
22	A'	541	533	1.95
23	A'	430	424	1.02
24	A'	382	376	5.31
25	A'	234	230	4.33
26	A"	3012	2969	48.63
27	A"	2996	2953	97.16
28	A"	2952	2910	0.09
29	A"	2945	2903	55.79
30	A"	1468	1447	4.92
31	A"	1451	1431	3.97
32	A"	1442	1422	2.87
33	A"	1349	1330	1.94
34	A"	1336	1317	1.66
35	A"	1319	1300	1.17
36	A"	1276	1258	0.68
37	A"	1185	1168	10.46
38	A"	1104	1088	2.30
39	A"	1079	1064	21.77
40	A"	1045	1030	4.08
41	A"	931	918	3.97
42	A"	853	840	0.11
43	A"	789	778	0.20
44	A"	448	441	0.72
45	A"	225	222	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34114.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33626.3 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 B97D3/6-311G**

A	B	C
0.14902	0.14559	0.08391

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.328	0.000
H2	0.582	2.425	0.000
H3	1.716	1.072	0.000
C4	-0.008	0.748	1.266
C5	-0.008	0.748	-1.266
C6	-0.008	-0.792	-1.217
C7	-0.008	-0.792	1.217
N8	-0.613	-1.355	0.000
H9	-1.607	-1.127	0.000
H10	0.513	1.101	2.168
H11	0.513	1.101	-2.168
H12	-1.049	1.103	1.338
H13	-1.049	1.103	-1.338
H14	1.031	-1.154	-1.264
H15	1.031	-1.154	1.264
H16	-0.530	-1.210	-2.088
H17	-0.530	-1.210	2.088

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0984	1.1019	1.5378	1.5378	2.5300	2.5300	2.9627	3.3305	2.1838	2.1838	2.1694	2.1694	2.8124	2.8124	3.4901	3.4901
H2	1.0984		1.7646	2.1825	2.1825	3.4894	3.4894	3.9640	4.1719	2.5412	2.5412	2.4896	2.4896	3.8221	3.8221	4.3370	4.3370
H3	1.1019	1.7646		2.1632	2.1632	2.8156	2.8156	3.3633	3.9844	2.4793	2.4793	3.0714	3.0714	2.6501	2.6501	3.8227	3.8227
C4	1.5378	2.1825	2.1632		2.5322	2.9219	1.5405	2.5279	2.7701	1.0999	3.4913	1.1019	2.8268	3.3316	2.1675	3.9186	2.1869
C5	1.5378	2.1825	2.1632	2.5322		1.5405	2.9219	2.5279	2.7701	3.4913	1.0999	2.8268	1.1019	2.1675	3.3316	2.1869	3.9186
C6	2.5300	3.4894	2.8156	2.9219	1.5405		2.4345	1.4711	2.0373	3.9133	2.1812	3.3470	2.1650	1.1017	2.7145	1.0980	3.3721
C7	2.5300	3.4894	2.8156	1.5405	2.9219	2.4345		1.4711	2.0373	2.1812	3.9133	2.1650	3.3470	2.7145	1.1017	3.3721	1.0980
N8	2.9627	3.9640	3.3633	2.5279	2.5279	1.4711	1.4711		1.0204	3.4639	3.4639	2.8322	2.8322	2.0833	2.0833	2.0943	2.0943
H9	3.3305	4.1719	3.9844	2.7701	2.7701	2.0373	2.0373	1.0204		3.7627	3.7627	2.6594	2.6594	2.9257	2.9257	2.3505	2.3505
H10	2.1838	2.5412	2.4793	1.0999	3.4913	3.9133	2.1812	3.4639	3.7627		4.3360	1.7688	3.8383	4.1391	2.4841	4.9539	2.5371
H11	2.1838	2.5412	2.4793	3.4913	1.0999	2.1812	3.9133	3.4639	3.7627	4.3360		3.8383	1.7688	2.4841	4.1391	2.5371	4.9539
H12	2.1694	2.4896	3.0714	1.1019	2.8268	3.3470	2.1650	2.8322	2.6594	1.7688	3.8383		2.6761	4.0239	3.0702	4.1659	2.4862
H13	2.1694	2.4896	3.0714	2.8268	1.1019	2.1650	3.3470	2.8322	2.6594	3.8383	1.7688	2.6761		3.0702	4.0239	2.4862	4.1659
H14	2.8124	3.8221	2.6501	3.3316	2.1675	1.1017	2.7145	2.0833	2.9257	4.1391	2.4841	4.0239	3.0702		2.5281	1.7664	3.6981
H15	2.8124	3.8221	2.6501	2.1675	3.3316	2.7145	1.1017	2.0833	2.9257	2.4841	4.1391	3.0702	4.0239	2.5281		3.6981	1.7664
H16	3.4901	4.3370	3.8227	3.9186	2.1869	1.0980	3.3721	2.0943	2.3505	4.9539	2.5371	4.1659	2.4862	1.7664	3.6981		4.1754
H17	3.4901	4.3370	3.8227	2.1869	3.9186	3.3721	1.0980	2.0943	2.3505	2.5371	4.9539	2.4862	4.1659	3.6981	1.7664	4.1754

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.648	C1	C4	H10	110.813
C1	C4	H12	109.338	C1	C5	C6	110.648
C1	C5	H11	110.813	C1	C5	H13	109.338
H2	C1	H3	106.519	H2	C1	C4	110.765
H2	C1	C5	110.765	H3	C1	C4	108.879
H3	C1	C5	108.879	C4	C1	C5	110.899
C4	C7	N8	114.154	C4	C7	H15	109.038
C4	C7	H17	110.941	C5	C6	N8	114.154
C5	C6	H14	109.038	C5	C6	H16	110.941
C6	C5	H11	110.330	C6	C5	H13	108.829
C6	N8	C7	111.847	C6	N8	H9	108.448
C7	C4	H10	110.330	C7	C4	H12	108.829
C7	N8	H9	108.448	N8	C6	H14	107.193
N8	C6	H16	108.492	N8	C7	H15	107.193
N8	C7	H17	108.492	H10	C4	H12	106.781
H11	C5	H13	106.781	H14	C6	H16	106.698
H15	C7	H17	106.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	H	0.110
3	H	0.104
4	C	-0.209
5	C	-0.209
6	C	-0.117
7	C	-0.117
8	N	-0.355
9	H	0.175
10	H	0.103
11	H	0.103
12	H	0.096
13	H	0.096
14	H	0.108
15	H	0.108
16	H	0.111
17	H	0.111

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

	x	y	z	Total
	-0.245	1.070	0.000	1.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.344	-0.325	0.000
y	-0.325	-43.694	0.000
z	0.000	0.000	-38.308

Traceless
	x	y	z
x	3.658	-0.325	0.000
y	-0.325	-5.868	0.000
z	0.000	0.000	2.211

Polar
3z²-r²	4.422
x²-y²	6.351
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	8.951	0.289	0.000
y	0.289	9.448	0.000
z	0.000	0.000	10.351

<r²> (average value of r²) Å²

<r²>	159.573
(<r²>)^1/2	12.632

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)