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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-251.862846
Energy at 298.15K	-251.877225
Nuclear repulsion energy	259.764457

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3409	0.42
2	A'	3126	2975	66.36
3	A'	3110	2959	28.82
4	A'	3104	2954	38.69
5	A'	3070	2921	16.15
6	A'	3051	2903	29.68
7	A'	2938	2796	143.86
8	A'	1523	1449	2.59
9	A'	1508	1434	7.37
10	A'	1496	1423	8.13
11	A'	1442	1372	3.46
12	A'	1395	1327	0.10
13	A'	1330	1266	0.55
14	A'	1301	1238	3.61
15	A'	1177	1120	5.60
16	A'	1077	1025	5.38
17	A'	1068	1016	8.06
18	A'	929	884	1.18
19	A'	882	839	16.15
20	A'	843	802	0.38
21	A'	781	743	84.70
22	A'	543	517	21.30
23	A'	435	414	7.50
24	A'	398	378	1.39
25	A'	248	236	1.30
26	A"	3122	2970	19.54
27	A"	3103	2953	77.11
28	A"	3070	2921	25.01
29	A"	2933	2790	30.50
30	A"	1512	1438	0.62
31	A"	1497	1425	0.56
32	A"	1485	1413	5.12
33	A"	1398	1330	0.21
34	A"	1377	1310	27.80
35	A"	1358	1292	8.62
36	A"	1308	1244	2.92
37	A"	1205	1146	10.01
38	A"	1179	1122	5.05
39	A"	1168	1111	8.20
40	A"	1082	1030	2.01
41	A"	988	940	0.92
42	A"	901	858	0.31
43	A"	826	786	0.26
44	A"	452	430	0.88
45	A"	249	237	0.47

Unscaled Zero Point Vibrational Energy (zpe) 35282.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33571.3 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 mPW1PW91/6-31G**

A	B	C
0.15207	0.14900	0.08532

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	1.325	0.000
H2	0.572	2.418	0.000
H3	1.704	1.073	0.000
C4	-0.015	0.747	1.257
C5	-0.015	0.747	-1.257
C6	-0.015	-0.777	-1.206
C7	-0.015	-0.777	1.206
N8	-0.695	-1.224	0.000
H9	-0.768	-2.234	0.000
H10	0.508	1.090	2.156
H11	0.508	1.090	-2.156
H12	-1.052	1.092	1.328
H13	-1.052	1.092	-1.328
H14	1.033	-1.133	-1.259
H15	1.033	-1.133	1.259
H16	-0.539	-1.186	-2.076
H17	-0.539	-1.186	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0948	1.0983	1.5284	1.5284	2.5088	2.5088	2.8748	3.8255	2.1723	2.1723	2.1594	2.1594	2.7904	2.7904	3.4625	3.4625
H2	1.0948		1.7579	2.1715	2.1715	3.4648	3.4648	3.8557	4.8410	2.5326	2.5326	2.4815	2.4815	3.7958	3.7958	4.3043	4.3043
H3	1.0983	1.7579		2.1539	2.1539	2.7981	2.7981	3.3212	4.1288	2.4654	2.4654	3.0592	3.0592	2.6273	2.6273	3.7998	3.7998
C4	1.5284	2.1715	2.1539		2.5143	2.8966	1.5249	2.4347	3.3220	1.0949	3.4698	1.0957	2.8067	3.3113	2.1525	3.8881	2.1635
C5	1.5284	2.1715	2.1539	2.5143		1.5249	2.8966	2.4347	3.3220	3.4698	1.0949	2.8067	1.0957	2.1525	3.3113	2.1635	3.8881
C6	2.5088	3.4648	2.7981	2.8966	1.5249		2.4122	1.4552	2.0361	3.8811	2.1592	3.3151	2.1410	1.1079	2.7021	1.0944	3.3482
C7	2.5088	3.4648	2.7981	1.5249	2.8966	2.4122		1.4552	2.0361	2.1592	3.8811	2.1410	3.3151	2.7021	1.1079	3.3482	1.0944
N8	2.8748	3.8557	3.3212	2.4347	2.4347	1.4552	1.4552		1.0129	3.3839	3.3839	2.6931	2.6931	2.1402	2.1402	2.0818	2.0818
H9	3.8255	4.8410	4.1288	3.3220	3.3220	2.0361	2.0361	1.0129		4.1627	4.1627	3.5925	3.5925	2.4579	2.4579	2.3365	2.3365
H10	2.1723	2.5326	2.4654	1.0949	3.4698	3.8811	2.1592	3.3839	4.1627		4.3118	1.7663	3.8171	4.1088	2.4545	4.9175	2.5067
H11	2.1723	2.5326	2.4654	3.4698	1.0949	2.1592	3.8811	3.3839	4.1627	4.3118		3.8171	1.7663	2.4545	4.1088	2.5067	4.9175
H12	2.1594	2.4815	3.0592	1.0957	2.8067	3.3151	2.1410	2.6931	3.5925	1.7663	3.8171		2.6556	3.9989	3.0503	4.1273	2.4518
H13	2.1594	2.4815	3.0592	2.8067	1.0957	2.1410	3.3151	2.6931	3.5925	3.8171	1.7663	2.6556		3.0503	3.9989	2.4518	4.1273
H14	2.7904	3.7958	2.6273	3.3113	2.1525	1.1079	2.7021	2.1402	2.4579	4.1088	2.4545	3.9989	3.0503		2.5181	1.7718	3.6868
H15	2.7904	3.7958	2.6273	2.1525	3.3113	2.7021	1.1079	2.1402	2.4579	2.4545	4.1088	3.0503	3.9989	2.5181		3.6868	1.7718
H16	3.4625	4.3043	3.7998	3.8881	2.1635	1.0944	3.3482	2.0818	2.3365	4.9175	2.5067	4.1273	2.4518	1.7718	3.6868		4.1510
H17	3.4625	4.3043	3.7998	2.1635	3.8881	3.3482	1.0944	2.0818	2.3365	2.5067	4.9175	2.4518	4.1273	3.6868	1.7718	4.1510

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.505	C1	C4	H10	110.724
C1	C4	H12	109.658	C1	C5	C6	110.505
C1	C5	H11	110.724	C1	C5	H13	109.658
H2	C1	H3	106.564	H2	C1	C4	110.667
H2	C1	C5	110.667	H3	C1	C4	109.077
H3	C1	C5	109.077	C4	C1	C5	110.678
C4	C7	N8	109.551	C4	C7	H15	108.653
C4	C7	H17	110.298	C5	C6	N8	109.551
C5	C6	H14	108.653	C5	C6	H16	110.298
C6	C5	H11	109.931	C6	C5	H13	108.465
C6	N8	C7	111.954	C6	N8	H9	109.873
C7	C4	H10	109.931	C7	C4	H12	108.465
C7	N8	H9	109.873	N8	C6	H14	112.532
N8	C6	H16	108.648	N8	C7	H15	112.532
N8	C7	H17	108.648	H10	C4	H12	107.480
H11	C5	H13	107.480	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 mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	H	0.125
3	H	0.119
4	C	-0.236
5	C	-0.236
6	C	-0.103
7	C	-0.103
8	N	-0.523
9	H	0.258
10	H	0.120
11	H	0.120
12	H	0.135
13	H	0.135
14	H	0.095
15	H	0.095
16	H	0.125
17	H	0.125

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

	x	y	z	Total
	0.697	-0.503	0.000	0.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.691	-0.061	0.000
y	-0.061	-35.841	0.000
z	0.000	0.000	-37.441

Traceless
	x	y	z
x	-4.049	-0.061	0.000
y	-0.061	3.225	0.000
z	0.000	0.000	0.825

Polar
3z²-r²	1.650
x²-y²	-4.849
xy	-0.061
xz	0.000
yz	0.000

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

	x	y	z
x	7.857	0.309	0.000
y	0.309	8.814	0.000
z	0.000	0.000	9.264

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-251.864381
Energy at 298.15K	-251.878702
Nuclear repulsion energy	259.230855

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3374	0.71
2	A'	3115	2964	77.78
3	A'	3109	2958	32.80
4	A'	3103	2952	38.06
5	A'	3052	2904	55.19
6	A'	3049	2901	40.11
7	A'	3047	2899	8.34
8	A'	1515	1442	2.38
9	A'	1498	1426	11.91
10	A'	1496	1423	2.89
11	A'	1411	1342	5.01
12	A'	1395	1328	1.09
13	A'	1354	1288	0.07
14	A'	1294	1231	9.13
15	A'	1199	1141	2.99
16	A'	1065	1014	1.07
17	A'	1028	979	8.93
18	A'	935	889	7.20
19	A'	874	831	44.87
20	A'	835	795	0.15
21	A'	776	739	104.31
22	A'	549	522	2.19
23	A'	437	416	1.12
24	A'	388	369	5.96
25	A'	242	230	5.05
26	A"	3112	2961	27.14
27	A"	3102	2952	73.04
28	A"	3048	2901	0.00
29	A"	3044	2896	47.67
30	A"	1507	1434	7.45
31	A"	1494	1422	5.15
32	A"	1484	1412	3.89
33	A"	1395	1327	1.00
34	A"	1383	1316	2.54
35	A"	1356	1290	1.02
36	A"	1311	1248	0.76
37	A"	1236	1176	16.28
38	A"	1157	1101	16.31
39	A"	1129	1074	0.74
40	A"	1081	1028	2.36
41	A"	956	909	5.18
42	A"	893	849	0.19
43	A"	812	773	0.04
44	A"	456	434	0.87
45	A"	235	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35251.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33542.0 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 mPW1PW91/6-31G**

A	B	C
0.15091	0.14733	0.08495

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.321	0.000
H2	0.577	2.414	0.000
H3	1.708	1.070	0.000
C4	-0.009	0.743	1.258
C5	-0.009	0.743	-1.258
C6	-0.009	-0.788	-1.208
C7	-0.009	-0.788	1.208
N8	-0.606	-1.344	0.000
H9	-1.601	-1.138	0.000
H10	0.510	1.093	2.158
H11	0.510	1.093	-2.158
H12	-1.045	1.099	1.333
H13	-1.045	1.099	-1.333
H14	1.027	-1.150	-1.259
H15	1.027	-1.150	1.259
H16	-0.527	-1.206	-2.076
H17	-0.527	-1.206	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0948	1.0982	1.5291	1.5291	2.5152	2.5152	2.9421	3.3268	2.1738	2.1738	2.1596	2.1596	2.8003	2.8003	3.4723	3.4723
H2	1.0948		1.7570	2.1728	2.1728	3.4720	3.4720	3.9403	4.1669	2.5312	2.5312	2.4776	2.4776	3.8066	3.8066	4.3167	4.3167
H3	1.0982	1.7570		2.1538	2.1538	2.8033	2.8033	3.3445	3.9784	2.4684	2.4684	3.0592	3.0592	2.6415	2.6415	3.8063	3.8063
C4	1.5291	2.1728	2.1538		2.5168	2.9023	1.5312	2.5091	2.7670	1.0958	3.4731	1.0983	2.8139	3.3152	2.1572	3.8965	2.1756
C5	1.5291	2.1728	2.1538	2.5168		1.5312	2.9023	2.5091	2.7670	3.4731	1.0958	2.8139	1.0983	2.1572	3.3152	2.1756	3.8965
C6	2.5152	3.4720	2.8033	2.9023	1.5312		2.4153	1.4577	2.0288	3.8901	2.1700	3.3302	2.1561	1.0983	2.6995	1.0945	3.3506
C7	2.5152	3.4720	2.8033	1.5312	2.9023	2.4153		1.4577	2.0288	2.1700	3.8901	2.1561	3.3302	2.6995	1.0983	3.3506	1.0945
N8	2.9421	3.9403	3.3445	2.5091	2.5091	1.4577	1.4577		1.0158	3.4412	3.4412	2.8177	2.8177	2.0711	2.0711	2.0821	2.0821
H9	3.3268	4.1669	3.9784	2.7670	2.7670	2.0288	2.0288	1.0158		3.7536	3.7536	2.6630	2.6630	2.9138	2.9138	2.3380	2.3380
H10	2.1738	2.5312	2.4684	1.0958	3.4731	3.8901	2.1700	3.4412	3.7536		4.3157	1.7598	3.8219	4.1196	2.4709	4.9280	2.5232
H11	2.1738	2.5312	2.4684	3.4731	1.0958	2.1700	3.8901	3.4412	3.7536	4.3157		3.8219	1.7598	2.4709	4.1196	2.5232	4.9280
H12	2.1596	2.4776	3.0592	1.0983	2.8139	3.3302	2.1561	2.8177	2.6630	1.7598	3.8219		2.6669	4.0086	3.0585	4.1476	2.4758
H13	2.1596	2.4776	3.0592	2.8139	1.0983	2.1561	3.3302	2.8177	2.6630	3.8219	1.7598	2.6669		3.0585	4.0086	2.4758	4.1476
H14	2.8003	3.8066	2.6415	3.3152	2.1572	1.0983	2.6995	2.0711	2.9138	4.1196	2.4709	4.0086	3.0585		2.5178	1.7570	3.6798
H15	2.8003	3.8066	2.6415	2.1572	3.3152	2.6995	1.0983	2.0711	2.9138	2.4709	4.1196	3.0585	4.0086	2.5178		3.6798	1.7570
H16	3.4723	4.3167	3.8063	3.8965	2.1756	1.0945	3.3506	2.0821	2.3380	4.9280	2.5232	4.1476	2.4758	1.7570	3.6798		4.1520
H17	3.4723	4.3167	3.8063	2.1756	3.8965	3.3506	1.0945	2.0821	2.3380	2.5232	4.9280	2.4758	4.1476	3.6798	1.7570	4.1520

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.549	C1	C4	H10	110.732
C1	C4	H12	109.466	C1	C5	C6	110.549
C1	C5	H11	110.732	C1	C5	H13	109.466
H2	C1	H3	106.490	H2	C1	C4	110.713
H2	C1	C5	110.713	H3	C1	C4	109.021
H3	C1	C5	109.021	C4	C1	C5	110.761
C4	C7	N8	114.142	C4	C7	H15	109.142
C4	C7	H17	110.815	C5	C6	N8	114.142
C5	C6	H14	109.142	C5	C6	H16	110.815
C6	C5	H11	110.287	C6	C5	H13	109.052
C6	N8	C7	111.877	C6	N8	H9	108.899
C7	C4	H10	110.287	C7	C4	H12	109.052
C7	N8	H9	108.899	N8	C6	H14	107.413
N8	C6	H16	108.495	N8	C7	H15	107.413
N8	C7	H17	108.495	H10	C4	H12	106.661
H11	C5	H13	106.661	H14	C6	H16	106.507
H15	C7	H17	106.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	H	0.125
3	H	0.123
4	C	-0.250
5	C	-0.250
6	C	-0.119
7	C	-0.119
8	N	-0.505
9	H	0.250
10	H	0.122
11	H	0.122
12	H	0.116
13	H	0.116
14	H	0.129
15	H	0.129
16	H	0.128
17	H	0.128

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

	x	y	z	Total
	-0.280	1.154	0.000	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.446	-0.282	0.000
y	-0.282	-42.942	0.000
z	0.000	0.000	-37.400

Traceless
	x	y	z
x	3.725	-0.282	0.000
y	-0.282	-6.019	0.000
z	0.000	0.000	2.293

Polar
3z²-r²	4.587
x²-y²	6.496
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.136	0.254	0.000
y	0.254	8.366	0.000
z	0.000	0.000	9.280

<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: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)