CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	NH equatorial	¹A^'
1	2	yes	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-250.388403
Energy at 298.15K	-250.402693
Nuclear repulsion energy	258.920674

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3311	1.28
2	A'	3134	2993	54.62
3	A'	3111	2970	7.99
4	A'	3106	2966	46.76
5	A'	3073	2934	9.41
6	A'	3047	2910	23.00
7	A'	2930	2798	131.77
8	A'	1545	1475	8.58
9	A'	1530	1461	6.96
10	A'	1525	1456	14.68
11	A'	1438	1373	0.42
12	A'	1398	1334	2.22
13	A'	1333	1273	0.10
14	A'	1320	1261	2.00
15	A'	1170	1117	1.67
16	A'	1079	1031	9.03
17	A'	1061	1013	2.67
18	A'	916	874	2.89
19	A'	878	839	3.97
20	A'	831	793	0.93
21	A'	697	665	106.59
22	A'	524	500	31.29
23	A'	425	406	12.57
24	A'	387	370	3.88
25	A'	240	229	1.21
26	A"	3128	2987	9.54
27	A"	3107	2967	63.99
28	A"	3074	2935	25.61
29	A"	2926	2794	23.20
30	A"	1537	1468	0.02
31	A"	1515	1447	1.37
32	A"	1508	1440	6.30
33	A"	1397	1334	0.23
34	A"	1393	1330	0.13
35	A"	1368	1306	24.85
36	A"	1325	1265	1.34
37	A"	1210	1156	0.10
38	A"	1197	1143	12.33
39	A"	1130	1079	19.65
40	A"	1083	1034	1.64
41	A"	1002	957	0.67
42	A"	888	848	0.83
43	A"	829	791	0.05
44	A"	442	422	1.04
45	A"	249	238	0.72

Unscaled Zero Point Vibrational Energy (zpe) 35234.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 33645.8 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 B1B95/3-21G*

A	B	C
0.15047	0.14857	0.08531

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	1.302	0.000
H2	0.669	2.397	0.000
H3	1.727	0.974	0.000
C4	-0.015	0.754	1.258
C5	-0.015	0.754	-1.258
C6	-0.015	-0.778	-1.216
C7	-0.015	-0.778	1.216
N8	-0.726	-1.206	0.000
H9	-0.904	-2.213	0.000
H10	0.492	1.105	2.163
H11	0.492	1.105	-2.163
H12	-1.056	1.092	1.277
H13	-1.056	1.092	-1.277
H14	1.036	-1.128	-1.240
H15	1.036	-1.128	1.240
H16	-0.535	-1.183	-2.089
H17	-0.535	-1.183	2.089

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0950	1.0987	1.5373	1.5373	2.5072	2.5072	2.8748	3.8543	2.1800	2.1800	2.1641	2.1641	2.7513	2.7513	3.4658	3.4658
H2	1.0950		1.7734	2.1792	2.1792	3.4679	3.4679	3.8639	4.8704	2.5254	2.5254	2.5119	2.5119	3.7546	3.7546	4.3162	4.3162
H3	1.0987	1.7734		2.1599	2.1599	2.7536	2.7536	3.2822	4.1321	2.4947	2.4947	3.0644	3.0644	2.5363	2.5363	3.7595	3.7595
C4	1.5373	2.1792	2.1599		2.5156	2.9100	1.5325	2.4353	3.3426	1.0952	3.4760	1.0947	2.7610	3.2993	2.1556	3.9019	2.1711
C5	1.5373	2.1792	2.1599	2.5156		1.5325	2.9100	2.4353	3.3426	3.4760	1.0952	2.7610	1.0947	2.1556	3.2993	2.1711	3.9019
C6	2.5072	3.4679	2.7536	2.9100	1.5325		2.4325	1.4728	2.0803	3.9019	2.1682	3.2858	2.1409	1.1078	2.6945	1.0938	3.3705
C7	2.5072	3.4679	2.7536	1.5325	2.9100	2.4325		1.4728	2.0803	2.1682	3.9019	2.1409	3.2858	2.6945	1.1078	3.3705	1.0938
N8	2.8748	3.8639	3.2822	2.4353	2.4353	1.4728	1.4728		1.0220	3.3922	3.3922	2.6495	2.6495	2.1565	2.1565	2.0981	2.0981
H9	3.8543	4.8704	4.1321	3.3426	3.3426	2.0803	2.0803	1.0220		4.1996	4.1996	3.5459	3.5459	2.5448	2.5448	2.3581	2.3581
H10	2.1800	2.5254	2.4947	1.0952	3.4760	3.9019	2.1682	3.3922	4.1996		4.3262	1.7832	3.7721	4.1070	2.4775	4.9369	2.5095
H11	2.1800	2.5254	2.4947	3.4760	1.0952	2.1682	3.9019	3.3922	4.1996	4.3262		3.7721	1.7832	2.4775	4.1070	2.5095	4.9369
H12	2.1641	2.5119	3.0644	1.0947	2.7610	3.2858	2.1409	2.6495	3.5459	1.7832	3.7721		2.5540	3.9546	3.0504	4.0960	2.4711
H13	2.1641	2.5119	3.0644	2.7610	1.0947	2.1409	3.2858	2.6495	3.5459	3.7721	1.7832	2.5540		3.0504	3.9546	2.4711	4.0960
H14	2.7513	3.7546	2.5363	3.2993	2.1556	1.1078	2.6945	2.1565	2.5448	4.1070	2.4775	3.9546	3.0504		2.4802	1.7865	3.6816
H15	2.7513	3.7546	2.5363	2.1556	3.2993	2.6945	1.1078	2.1565	2.5448	2.4775	4.1070	3.0504	3.9546	2.4802		3.6816	1.7865
H16	3.4658	4.3162	3.7595	3.9019	2.1711	1.0938	3.3705	2.0981	2.3581	4.9369	2.5095	4.0960	2.4711	1.7865	3.6816		4.1783
H17	3.4658	4.3162	3.7595	2.1711	3.9019	3.3705	1.0938	2.0981	2.3581	2.5095	4.9369	2.4711	4.0960	3.6816	1.7865	4.1783

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	109.516	C1	C4	H10	110.690
C1	C4	H12	109.475	C1	C5	C6	109.516
C1	C5	H11	110.690	C1	C5	H13	109.475
H2	C1	H3	107.877	H2	C1	C4	110.636
H2	C1	C5	110.636	H3	C1	C4	108.911
H3	C1	C5	108.911	C4	C1	C5	109.814
C4	C7	N8	108.241	C4	C7	H15	108.377
C4	C7	H17	110.400	C5	C6	N8	108.241
C5	C6	H14	108.377	C5	C6	H16	110.400
C6	C5	H11	110.085	C6	C5	H13	107.996
C6	N8	C7	111.342	C6	N8	H9	111.719
C7	C4	H10	110.085	C7	C4	H12	107.996
C7	N8	H9	111.719	N8	C6	H14	112.598
N8	C6	H16	108.759	N8	C7	H15	112.598
N8	C7	H17	108.759	H10	C4	H12	109.030
H11	C5	H13	109.030	H14	C6	H16	108.468
H15	C7	H17	108.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.416
2	H	0.208
3	H	0.199
4	C	-0.399
5	C	-0.399
6	C	-0.255
7	C	-0.255
8	N	-0.577
9	H	0.282
10	H	0.200
11	H	0.200
12	H	0.220
13	H	0.220
14	H	0.174
15	H	0.174
16	H	0.213
17	H	0.213

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

	x	y	z	Total
	0.664	-0.661	0.000	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.873	0.309	0.000
y	0.309	-35.875	0.000
z	0.000	0.000	-37.374

Traceless
	x	y	z
x	-4.248	0.309	0.000
y	0.309	3.248	0.000
z	0.000	0.000	1.000

Polar
3z²-r²	2.000
x²-y²	-4.997
xy	0.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.361	0.395	0.000
y	0.395	8.278	0.000
z	0.000	0.000	8.735

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-250.388558
Energy at 298.15K	-250.402791
Nuclear repulsion energy	258.228473

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3279	2.06
2	A'	3119	2979	64.49
3	A'	3110	2969	26.90
4	A'	3104	2964	31.66
5	A'	3055	2918	50.76
6	A'	3052	2915	14.01
7	A'	3047	2910	13.80
8	A'	1538	1469	8.28
9	A'	1528	1459	15.89
10	A'	1520	1452	7.45
11	A'	1413	1349	0.58
12	A'	1397	1334	0.66
13	A'	1350	1290	0.04
14	A'	1305	1246	4.84
15	A'	1194	1140	2.65
16	A'	1063	1015	2.12
17	A'	1017	971	4.48
18	A'	927	885	13.31
19	A'	860	822	15.70
20	A'	824	787	3.79
21	A'	686	655	160.79
22	A'	531	507	2.53
23	A'	423	404	3.02
24	A'	383	366	8.62
25	A'	238	228	5.94
26	A"	3116	2976	18.25
27	A"	3103	2963	63.51
28	A"	3054	2916	1.55
29	A"	3050	2913	35.62
30	A"	1528	1459	0.50
31	A"	1519	1451	9.67
32	A"	1501	1434	5.33
33	A"	1397	1334	0.19
34	A"	1386	1323	0.32
35	A"	1381	1319	2.29
36	A"	1333	1273	0.38
37	A"	1231	1175	11.52
38	A"	1156	1104	0.97
39	A"	1110	1060	18.07
40	A"	1085	1036	2.70
41	A"	961	918	7.79
42	A"	877	838	0.62
43	A"	812	775	0.00
44	A"	445	425	1.44
45	A"	236	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35199.1 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 33611.6 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 B1B95/3-21G*

A	B	C
0.14913	0.14668	0.08477

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	1.300	0.000
H2	0.668	2.395	0.000
H3	1.729	0.975	0.000
C4	-0.010	0.751	1.261
C5	-0.010	0.751	-1.261
C6	-0.010	-0.788	-1.219
C7	-0.010	-0.788	1.219
N8	-0.643	-1.331	0.000
H9	-1.649	-1.136	0.000
H10	0.498	1.106	2.165
H11	0.498	1.106	-2.165
H12	-1.047	1.109	1.293
H13	-1.047	1.109	-1.293
H14	1.028	-1.143	-1.227
H15	1.028	-1.143	1.227
H16	-0.517	-1.207	-2.093
H17	-0.517	-1.207	2.093

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0951	1.0987	1.5383	1.5383	2.5137	2.5137	2.9441	3.3695	2.1808	2.1808	2.1654	2.1654	2.7559	2.7559	3.4777	3.4777
H2	1.0951		1.7716	2.1802	2.1802	3.4750	3.4750	3.9498	4.2236	2.5249	2.5249	2.5040	2.5040	3.7618	3.7618	4.3311	4.3311
H3	1.0987	1.7716		2.1596	2.1596	2.7601	2.7601	3.3081	3.9836	2.4933	2.4933	3.0654	3.0654	2.5465	2.5465	3.7665	3.7665
C4	1.5383	2.1802	2.1596		2.5221	2.9183	1.5395	2.5149	2.7996	1.0960	3.4814	1.0978	2.7800	3.2950	2.1599	3.9164	2.1868
C5	1.5383	2.1802	2.1596	2.5221		1.5395	2.9183	2.5149	2.7996	3.4814	1.0960	2.7800	1.0978	2.1599	3.2950	2.1868	3.9164
C6	2.5137	3.4750	2.7601	2.9183	1.5395		2.4371	1.4765	2.0719	3.9106	2.1775	3.3140	2.1632	1.0972	2.6808	1.0940	3.3760
C7	2.5137	3.4750	2.7601	1.5395	2.9183	2.4371		1.4765	2.0719	2.1775	3.9106	2.1632	3.3140	2.6808	1.0972	3.3760	1.0940
N8	2.9441	3.9498	3.3081	2.5149	2.5149	1.4765	1.4765		1.0250	3.4537	3.4537	2.7907	2.7907	2.0820	2.0820	2.1002	2.1002
H9	3.3695	4.2236	3.9836	2.7996	2.7996	2.0719	2.0719	1.0250		3.7849	3.7849	2.6597	2.6597	2.9454	2.9454	2.3803	2.3803
H10	2.1808	2.5249	2.4933	1.0960	3.4814	3.9106	2.1775	3.4537	3.7849		4.3293	1.7744	3.7876	4.1043	2.4934	4.9505	2.5273
H11	2.1808	2.5249	2.4933	3.4814	1.0960	2.1775	3.9106	3.4537	3.7849	4.3293		3.7876	1.7744	2.4934	4.1043	2.5273	4.9505
H12	2.1654	2.5040	3.0654	1.0978	2.7800	3.3140	2.1632	2.7907	2.6597	1.7744	3.7876		2.5864	3.9663	3.0630	4.1363	2.5066
H13	2.1654	2.5040	3.0654	2.7800	1.0978	2.1632	3.3140	2.7907	2.6597	3.7876	1.7744	2.5864		3.0630	3.9663	2.5066	4.1363
H14	2.7559	3.7618	2.5465	3.2950	2.1599	1.0972	2.6808	2.0820	2.9454	4.1043	2.4934	3.9663	3.0630		2.4549	1.7723	3.6627
H15	2.7559	3.7618	2.5465	2.1599	3.2950	2.6808	1.0972	2.0820	2.9454	2.4934	4.1043	3.0630	3.9663	2.4549		3.6627	1.7723
H16	3.4777	4.3311	3.7665	3.9164	2.1868	1.0940	3.3760	2.1002	2.3803	4.9505	2.5273	4.1363	2.5066	1.7723	3.6627		4.1854
H17	3.4777	4.3311	3.7665	2.1868	3.9164	3.3760	1.0940	2.1002	2.3803	2.5273	4.9505	2.5066	4.1363	3.6627	1.7723	4.1854

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	109.516	C1	C4	H10	110.640
C1	C4	H12	109.323	C1	C5	C6	109.516
C1	C5	H11	110.640	C1	C5	H13	109.323
H2	C1	H3	107.718	H2	C1	C4	110.642
H2	C1	C5	110.642	H3	C1	C4	108.820
H3	C1	C5	108.820	C4	C1	C5	110.130
C4	C7	N8	112.976	C4	C7	H15	108.843
C4	C7	H17	111.147	C5	C6	N8	112.976
C5	C6	H14	108.843	C5	C6	H16	111.147
C6	C5	H11	110.295	C6	C5	H13	109.066
C6	N8	C7	111.234	C6	N8	H9	110.544
C7	C4	H10	110.295	C7	C4	H12	109.066
C7	N8	H9	110.544	N8	C6	H14	107.061
N8	C6	H16	108.660	N8	C7	H15	107.061
N8	C7	H17	108.660	H10	C4	H12	107.965
H11	C5	H13	107.965	H14	C6	H16	107.956
H15	C7	H17	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	H	0.209
3	H	0.203
4	C	-0.424
5	C	-0.424
6	C	-0.266
7	C	-0.266
8	N	-0.559
9	H	0.273
10	H	0.203
11	H	0.203
12	H	0.198
13	H	0.198
14	H	0.216
15	H	0.216
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	-0.267	1.204	0.000	1.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.560	-0.354	0.000
y	-0.354	-43.420	0.000
z	0.000	0.000	-37.333

Traceless
	x	y	z
x	3.817	-0.354	0.000
y	-0.354	-6.474	0.000
z	0.000	0.000	2.657

Polar
3z²-r²	5.314
x²-y²	6.860
xy	-0.354
xz	0.000
yz	0.000

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

	x	y	z
x	7.680	0.265	0.000
y	0.265	7.712	0.000
z	0.000	0.000	8.765

<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: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)