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 B3LYP/6-311G*

	hartrees
Energy at 0K	-251.959686
Energy at 298.15K	-251.974045
Nuclear repulsion energy	258.629423

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3396	2.13
2	A'	3070	2966	109.92
3	A'	3061	2958	5.40
4	A'	3053	2951	78.35
5	A'	3025	2923	15.00
6	A'	3006	2905	30.41
7	A'	2895	2798	178.29
8	A'	1522	1471	2.32
9	A'	1508	1457	7.49
10	A'	1500	1450	8.67
11	A'	1432	1384	1.74
12	A'	1389	1342	0.22
13	A'	1323	1278	0.69
14	A'	1300	1256	3.09
15	A'	1173	1133	5.60
16	A'	1070	1034	11.53
17	A'	1052	1017	1.84
18	A'	912	882	3.72
19	A'	875	846	13.09
20	A'	821	793	0.76
21	A'	777	750	86.86
22	A'	550	531	21.55
23	A'	437	423	7.95
24	A'	397	384	1.33
25	A'	247	239	1.64
26	A"	3063	2960	7.62
27	A"	3059	2956	116.56
28	A"	3025	2923	31.42
29	A"	2887	2790	32.07
30	A"	1512	1461	0.39
31	A"	1502	1451	1.28
32	A"	1489	1439	4.67
33	A"	1388	1341	0.16
34	A"	1372	1326	8.03
35	A"	1356	1310	22.11
36	A"	1305	1261	2.59
37	A"	1191	1151	4.90
38	A"	1178	1139	4.04
39	A"	1135	1096	19.12
40	A"	1065	1029	2.15
41	A"	988	954	0.98
42	A"	881	851	0.26
43	A"	824	796	0.61
44	A"	453	438	0.91
45	A"	246	237	0.41

Unscaled Zero Point Vibrational Energy (zpe) 34913.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33736.8 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 B3LYP/6-311G*

A	B	C
0.15049	0.14771	0.08435

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.629	1.335	0.000
H2	0.550	2.428	0.000
H3	1.703	1.103	0.000
C4	-0.013	0.749	1.265
C5	-0.013	0.749	-1.265
C6	-0.013	-0.781	-1.215
C7	-0.013	-0.781	1.215
N8	-0.695	-1.233	0.000
H9	-0.761	-2.246	0.000
H10	0.515	1.093	2.161
H11	0.515	1.093	-2.161
H12	-1.050	1.095	1.347
H13	-1.050	1.095	-1.347
H14	1.032	-1.142	-1.270
H15	1.032	-1.142	1.270
H16	-0.542	-1.189	-2.081
H17	-0.542	-1.189	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0951	1.0983	1.5352	1.5352	2.5231	2.5231	2.8898	3.8413	2.1774	2.1774	2.1664	2.1664	2.8131	2.8131	3.4753	3.4753
H2	1.0951		1.7557	2.1761	2.1761	3.4764	3.4764	3.8667	4.8536	2.5400	2.5400	2.4805	2.4805	3.8195	3.8195	4.3135	4.3135
H3	1.0983	1.7557		2.1610	2.1610	2.8228	2.8228	3.3474	4.1572	2.4657	2.4657	3.0647	3.0647	2.6651	2.6651	3.8242	3.8242
C4	1.5352	2.1761	2.1610		2.5301	2.9136	1.5305	2.4483	3.3357	1.0954	3.4834	1.0958	2.8318	3.3310	2.1611	3.9032	2.1687
C5	1.5352	2.1761	2.1610	2.5301		1.5305	2.9136	2.4483	3.3357	3.4834	1.0954	2.8318	1.0958	2.1611	3.3310	2.1687	3.9032
C6	2.5231	3.4764	2.8228	2.9136	1.5305		2.4296	1.4645	2.0447	3.8967	2.1644	3.3401	2.1467	1.1078	2.7197	1.0942	3.3631
C7	2.5231	3.4764	2.8228	1.5305	2.9136	2.4296		1.4645	2.0447	2.1644	3.8967	2.1467	3.3401	2.7197	1.1078	3.3631	1.0942
N8	2.8898	3.8667	3.3474	2.4483	2.4483	1.4645	1.4645		1.0145	3.3977	3.3977	2.7131	2.7131	2.1454	2.1454	2.0874	2.0874
H9	3.8413	4.8536	4.1572	3.3357	3.3357	2.0447	2.0447	1.0145		4.1765	4.1765	3.6134	3.6134	2.4586	2.4586	2.3443	2.3443
H10	2.1774	2.5400	2.4657	1.0954	3.4834	3.8967	2.1644	3.3977	4.1765		4.3216	1.7638	3.8415	4.1270	2.4613	4.9317	2.5164
H11	2.1774	2.5400	2.4657	3.4834	1.0954	2.1644	3.8967	3.3977	4.1765	4.3216		3.8415	1.7638	2.4613	4.1270	2.5164	4.9317
H12	2.1664	2.4805	3.0647	1.0958	2.8318	3.3401	2.1467	2.7131	3.6134	1.7638	3.8415		2.6949	4.0235	3.0570	4.1511	2.4522
H13	2.1664	2.4805	3.0647	2.8318	1.0958	2.1467	3.3401	2.7131	3.6134	3.8415	1.7638	2.6949		3.0570	4.0235	2.4522	4.1511
H14	2.8131	3.8195	2.6651	3.3310	2.1611	1.1078	2.7197	2.1454	2.4586	4.1270	2.4613	4.0235	3.0570		2.5394	1.7716	3.7026
H15	2.8131	3.8195	2.6651	2.1611	3.3310	2.7197	1.1078	2.1454	2.4586	2.4613	4.1270	3.0570	4.0235	2.5394		3.7026	1.7716
H16	3.4753	4.3135	3.8242	3.9032	2.1687	1.0942	3.3631	2.0874	2.3443	4.9317	2.5164	4.1511	2.4522	1.7716	3.7026		4.1626
H17	3.4753	4.3135	3.8242	2.1687	3.9032	3.3631	1.0942	2.0874	2.3443	2.5164	4.9317	2.4522	4.1511	3.7026	1.7716	4.1626

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.773	C1	C4	H10	110.613
C1	C4	H12	109.723	C1	C5	C6	110.773
C1	C5	H11	110.613	C1	C5	H13	109.723
H2	C1	H3	106.354	H2	C1	C4	110.530
H2	C1	C5	110.530	H3	C1	C4	109.162
H3	C1	C5	109.162	C4	C1	C5	110.975
C4	C7	N8	109.645	C4	C7	H15	108.946
C4	C7	H17	110.330	C5	C6	N8	109.645
C5	C6	H14	108.946	C5	C6	H16	110.330
C6	C5	H11	109.917	C6	C5	H13	108.519
C6	N8	C7	112.088	C6	N8	H9	109.804
C7	C4	H10	109.917	C7	C4	H12	108.519
C7	N8	H9	109.804	N8	C6	H14	112.291
N8	C6	H16	108.466	N8	C7	H15	112.291
N8	C7	H17	108.466	H10	C4	H12	107.205
H11	C5	H13	107.205	H14	C6	H16	107.132
H15	C7	H17	107.132

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	H	0.206
3	H	0.192
4	C	-0.383
5	C	-0.383
6	C	-0.275
7	C	-0.275
8	N	-0.514
9	H	0.298
10	H	0.199
11	H	0.199
12	H	0.203
13	H	0.203
14	H	0.170
15	H	0.170
16	H	0.202
17	H	0.202

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

	x	y	z	Total
	0.710	-0.531	0.000	0.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.809	-0.097	0.000
y	-0.097	-36.983	0.000
z	0.000	0.000	-38.572

Traceless
	x	y	z
x	-4.032	-0.097	0.000
y	-0.097	3.208	0.000
z	0.000	0.000	0.824

Polar
3z²-r²	1.648
x²-y²	-4.826
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	8.477	0.264	0.000
y	0.264	9.435	0.000
z	0.000	0.000	9.885

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-251.958474
Energy at 298.15K	-251.972757
Nuclear repulsion energy	258.054134

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3363	4.24
2	A'	3066	2963	74.70
3	A'	3055	2952	72.91
4	A'	3048	2945	72.53
5	A'	3011	2910	74.89
6	A'	3007	2905	18.52
7	A'	3001	2900	13.99
8	A'	1517	1466	3.57
9	A'	1502	1451	12.72
10	A'	1499	1448	2.42
11	A'	1405	1357	3.07
12	A'	1388	1341	1.30
13	A'	1350	1304	0.00
14	A'	1290	1247	8.40
15	A'	1196	1156	3.25
16	A'	1050	1014	1.58
17	A'	1013	979	6.59
18	A'	920	889	15.25
19	A'	863	834	30.92
20	A'	815	788	4.14
21	A'	762	736	112.05
22	A'	553	535	2.54
23	A'	439	424	1.14
24	A'	384	371	6.43
25	A'	237	229	5.32
26	A"	3064	2961	53.36
27	A"	3045	2942	90.26
28	A"	3008	2907	2.12
29	A"	2999	2898	39.98
30	A"	1513	1462	6.53
31	A"	1495	1445	6.10
32	A"	1486	1436	3.53
33	A"	1388	1341	1.25
34	A"	1376	1330	1.64
35	A"	1361	1315	1.35
36	A"	1310	1266	0.61
37	A"	1219	1178	11.74
38	A"	1135	1097	4.64
39	A"	1115	1078	19.34
40	A"	1065	1029	3.08
41	A"	956	924	4.69
42	A"	871	842	0.09
43	A"	809	781	0.18
44	A"	456	440	0.77
45	A"	232	224	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34874.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33699.2 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 B3LYP/6-311G*

A	B	C
0.14931	0.14598	0.08394

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.331	0.000
H2	0.565	2.423	0.000
H3	1.709	1.092	0.000
C4	-0.008	0.747	1.266
C5	-0.008	0.747	-1.266
C6	-0.008	-0.790	-1.217
C7	-0.008	-0.790	1.217
N8	-0.601	-1.355	0.000
H9	-1.601	-1.170	0.000
H10	0.515	1.097	2.163
H11	0.515	1.097	-2.163
H12	-1.044	1.104	1.349
H13	-1.044	1.104	-1.349
H14	1.025	-1.155	-1.279
H15	1.025	-1.155	1.279
H16	-0.535	-1.208	-2.081
H17	-0.535	-1.208	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0950	1.0983	1.5357	1.5357	2.5292	2.5292	2.9568	3.3555	2.1788	2.1788	2.1664	2.1664	2.8221	2.8221	3.4853	3.4853
H2	1.0950		1.7549	2.1775	2.1775	3.4841	3.4841	3.9538	4.1955	2.5376	2.5376	2.4793	2.4793	3.8276	3.8276	4.3274	4.3274
H3	1.0983	1.7549		2.1608	2.1608	2.8240	2.8240	3.3650	4.0091	2.4704	2.4704	3.0650	3.0650	2.6743	2.6743	3.8283	3.8283
C4	1.5357	2.1775	2.1608		2.5311	2.9202	1.5379	2.5235	2.7949	1.0964	3.4858	1.0985	2.8344	3.3402	2.1644	3.9111	2.1824
C5	1.5357	2.1775	2.1608	2.5311		1.5379	2.9202	2.5235	2.7949	3.4858	1.0964	2.8344	1.0985	2.1644	3.3402	2.1824	3.9111
C6	2.5292	3.4841	2.8240	2.9202	1.5379		2.4348	1.4669	2.0404	3.9068	2.1751	3.3535	2.1630	1.0978	2.7260	1.0943	3.3661
C7	2.5292	3.4841	2.8240	1.5379	2.9202	2.4348		1.4669	2.0404	2.1751	3.9068	2.1630	3.3535	2.7260	1.0978	3.3661	1.0943
N8	2.9568	3.9538	3.3650	2.5235	2.5235	1.4669	1.4669		1.0171	3.4548	3.4548	2.8390	2.8390	2.0785	2.0785	2.0871	2.0871
H9	3.3555	4.1955	4.0091	2.7949	2.7949	2.0404	2.0404	1.0171		3.7810	3.7810	2.7019	2.7019	2.9213	2.9213	2.3385	2.3385
H10	2.1788	2.5376	2.4704	1.0964	3.4858	3.9068	2.1751	3.4548	3.7810		4.3258	1.7586	3.8419	4.1444	2.4728	4.9423	2.5344
H11	2.1788	2.5376	2.4704	3.4858	1.0964	2.1751	3.9068	3.4548	3.7810	4.3258		3.8419	1.7586	2.4728	4.1444	2.5344	4.9423
H12	2.1664	2.4793	3.0650	1.0985	2.8344	3.3535	2.1630	2.8390	2.7019	1.7586	3.8419		2.6973	4.0356	3.0642	4.1673	2.4781
H13	2.1664	2.4793	3.0650	2.8344	1.0985	2.1630	3.3535	2.8390	2.7019	3.8419	1.7586	2.6973		3.0642	4.0356	2.4781	4.1673
H14	2.8221	3.8276	2.6743	3.3402	2.1644	1.0978	2.7260	2.0785	2.9213	4.1444	2.4728	4.0356	3.0642		2.5570	1.7554	3.7045
H15	2.8221	3.8276	2.6743	2.1644	3.3402	2.7260	1.0978	2.0785	2.9213	2.4728	4.1444	3.0642	4.0356	2.5570		3.7045	1.7554
H16	3.4853	4.3274	3.8283	3.9111	2.1824	1.0943	3.3661	2.0871	2.3385	4.9423	2.5344	4.1673	2.4781	1.7554	3.7045		4.1619
H17	3.4853	4.3274	3.8283	2.1824	3.9111	3.3661	1.0943	2.0871	2.3385	2.5344	4.9423	2.4781	4.1673	3.7045	1.7554	4.1619

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.750	C1	C4	H10	110.635
C1	C4	H12	109.533	C1	C5	C6	110.750
C1	C5	H11	110.635	C1	C5	H13	109.533
H2	C1	H3	106.278	H2	C1	C4	110.611
H2	C1	C5	110.611	H3	C1	C4	109.111
H3	C1	C5	109.111	C4	C1	C5	110.986
C4	C7	N8	114.228	C4	C7	H15	109.275
C4	C7	H17	110.893	C5	C6	N8	114.228
C5	C6	H14	109.275	C5	C6	H16	110.893
C6	C5	H11	110.193	C6	C5	H13	109.127
C6	N8	C7	112.181	C6	N8	H9	109.117
C7	C4	H10	110.193	C7	C4	H12	109.127
C7	N8	H9	109.117	N8	C6	H14	107.404
N8	C6	H16	108.283	N8	C7	H15	107.404
N8	C7	H17	108.283	H10	C4	H12	106.499
H11	C5	H13	106.499	H14	C6	H16	106.414
H15	C7	H17	106.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	H	0.207
3	H	0.196
4	C	-0.394
5	C	-0.394
6	C	-0.307
7	C	-0.307
8	N	-0.472
9	H	0.283
10	H	0.201
11	H	0.201
12	H	0.187
13	H	0.187
14	H	0.203
15	H	0.203
16	H	0.208
17	H	0.208

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

	x	y	z	Total
	-0.304	1.122	0.000	1.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.419	-0.204	0.000
y	-0.204	-44.212	0.000
z	0.000	0.000	-38.554

Traceless
	x	y	z
x	3.964	-0.204	0.000
y	-0.204	-6.226	0.000
z	0.000	0.000	2.261

Polar
3z²-r²	4.522
x²-y²	6.793
xy	-0.204
xz	0.000
yz	0.000

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

	x	y	z
x	8.661	0.258	0.000
y	0.258	9.024	0.000
z	0.000	0.000	9.903

<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: B3LYP/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: B3LYP/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)