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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-251.896585
Energy at 298.15K	-251.910979
Nuclear repulsion energy	259.971723

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3404	0.96
2	A'	3105	2963	91.04
3	A'	3093	2952	7.55
4	A'	3088	2947	72.09
5	A'	3053	2914	17.41
6	A'	3035	2896	32.24
7	A'	2924	2791	171.08
8	A'	1523	1454	3.04
9	A'	1508	1439	8.96
10	A'	1498	1430	10.32
11	A'	1441	1375	1.22
12	A'	1395	1331	0.56
13	A'	1334	1273	0.88
14	A'	1305	1246	3.02
15	A'	1177	1124	5.99
16	A'	1079	1030	7.70
17	A'	1067	1019	7.67
18	A'	927	885	1.35
19	A'	883	842	19.29
20	A'	841	803	0.56
21	A'	786	750	84.96
22	A'	545	520	22.14
23	A'	436	416	7.73
24	A'	398	380	1.30
25	A'	248	237	1.58
26	A"	3099	2958	19.56
27	A"	3091	2950	96.31
28	A"	3054	2915	29.35
29	A"	2918	2785	32.40
30	A"	1518	1449	1.87
31	A"	1506	1437	1.69
32	A"	1487	1420	5.50
33	A"	1397	1333	0.01
34	A"	1377	1314	18.29
35	A"	1361	1299	12.99
36	A"	1312	1253	2.88
37	A"	1205	1150	8.99
38	A"	1183	1129	5.08
39	A"	1167	1113	10.50
40	A"	1081	1032	2.46
41	A"	989	944	0.94
42	A"	901	859	0.54
43	A"	826	788	0.32
44	A"	452	431	0.90
45	A"	248	236	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35212.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33606.8 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 mPW1PW91/6-311G*

A	B	C
0.15233	0.14923	0.08543

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.325	0.000
H2	0.563	2.417	0.000
H3	1.701	1.082	0.000
C4	-0.014	0.746	1.256
C5	-0.014	0.746	-1.256
C6	-0.014	-0.776	-1.205
C7	-0.014	-0.776	1.205
N8	-0.694	-1.224	0.000
H9	-0.763	-2.234	0.000
H10	0.509	1.090	2.154
H11	0.509	1.090	-2.154
H12	-1.051	1.090	1.332
H13	-1.051	1.090	-1.332
H14	1.032	-1.136	-1.256
H15	1.032	-1.136	1.256
H16	-0.537	-1.184	-2.074
H17	-0.537	-1.184	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0940	1.0975	1.5265	1.5265	2.5065	2.5065	2.8734	3.8222	2.1701	2.1701	2.1582	2.1582	2.7915	2.7915	3.4588	3.4588
H2	1.0940		1.7547	2.1690	2.1690	3.4611	3.4611	3.8522	4.8360	2.5306	2.5306	2.4776	2.4776	3.7971	3.7971	4.2989	4.2989
H3	1.0975	1.7547		2.1525	2.1525	2.8009	2.8009	3.3251	4.1311	2.4619	2.4619	3.0574	3.0574	2.6347	2.6347	3.8010	3.8010
C4	1.5265	2.1690	2.1525		2.5126	2.8938	1.5222	2.4335	3.3190	1.0943	3.4671	1.0950	2.8095	3.3080	2.1524	3.8844	2.1604
C5	1.5265	2.1690	2.1525	2.5126		1.5222	2.8938	2.4335	3.3190	3.4671	1.0943	2.8095	1.0950	2.1524	3.3080	2.1604	3.8844
C6	2.5065	3.4611	2.8009	2.8938	1.5222		2.4106	1.4549	2.0346	3.8778	2.1571	3.3158	2.1383	1.1070	2.6980	1.0933	3.3456
C7	2.5065	3.4611	2.8009	1.5222	2.8938	2.4106		1.4549	2.0346	2.1571	3.8778	2.1383	3.3158	2.6980	1.1070	3.3456	1.0933
N8	2.8734	3.8522	3.3251	2.4335	2.4335	1.4549	1.4549		1.0116	3.3825	3.3825	2.6942	2.6942	2.1362	2.1362	2.0800	2.0800
H9	3.8222	4.8360	4.1311	3.3190	3.3190	2.0346	2.0346	1.0116		4.1596	4.1596	3.5923	3.5923	2.4504	2.4504	2.3350	2.3350
H10	2.1701	2.5306	2.4619	1.0943	3.4671	3.8778	2.1571	3.3825	4.1596		4.3077	1.7628	3.8189	4.1049	2.4561	4.9131	2.5045
H11	2.1701	2.5306	2.4619	3.4671	1.0943	2.1571	3.8778	3.3825	4.1596	4.3077		3.8189	1.7628	2.4561	4.1049	2.5045	4.9131
H12	2.1582	2.4776	3.0574	1.0950	2.8095	3.3158	2.1383	2.6942	3.5923	1.7628	3.8189		2.6643	3.9984	3.0490	4.1275	2.4468
H13	2.1582	2.4776	3.0574	2.8095	1.0950	2.1383	3.3158	2.6942	3.5923	3.8189	1.7628	2.6643		3.0490	3.9984	2.4468	4.1275
H14	2.7915	3.7971	2.6347	3.3080	2.1524	1.1070	2.6980	2.1362	2.4504	4.1049	2.4561	3.9984	3.0490		2.5112	1.7704	3.6810
H15	2.7915	3.7971	2.6347	2.1524	3.3080	2.6980	1.1070	2.1362	2.4504	2.4561	4.1049	3.0490	3.9984	2.5112		3.6810	1.7704
H16	3.4588	4.2989	3.8010	3.8844	2.1604	1.0933	3.3456	2.0800	2.3350	4.9131	2.5045	4.1275	2.4468	1.7704	3.6810		4.1475
H17	3.4588	4.2989	3.8010	2.1604	3.8844	3.3456	1.0933	2.0800	2.3350	2.5045	4.9131	2.4468	4.1275	3.6810	1.7704	4.1475

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.596	C1	C4	H10	110.717
C1	C4	H12	109.733	C1	C5	C6	110.596
C1	C5	H11	110.717	C1	C5	H13	109.733
H2	C1	H3	106.391	H2	C1	C4	110.639
H2	C1	C5	110.639	H3	C1	C4	109.141
H3	C1	C5	109.141	C4	C1	C5	110.772
C4	C7	N8	109.630	C4	C7	H15	108.871
C4	C7	H17	110.298	C5	C6	N8	109.630
C5	C6	H14	108.871	C5	C6	H16	110.298
C6	C5	H11	109.980	C6	C5	H13	108.468
C6	N8	C7	111.877	C6	N8	H9	109.855
C7	C4	H10	109.980	C7	C4	H12	108.468
C7	N8	H9	109.855	N8	C6	H14	112.276
N8	C6	H16	108.598	N8	C7	H15	112.276
N8	C7	H17	108.598	H10	C4	H12	107.260
H11	C5	H13	107.260	H14	C6	H16	107.139
H15	C7	H17	107.139

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	H	0.223
3	H	0.211
4	C	-0.419
5	C	-0.419
6	C	-0.304
7	C	-0.304
8	N	-0.535
9	H	0.313
10	H	0.217
11	H	0.217
12	H	0.222
13	H	0.222
14	H	0.188
15	H	0.188
16	H	0.217
17	H	0.217

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

	x	y	z	Total
	0.722	-0.543	0.000	0.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.342	-0.072	0.000
y	-0.072	-36.430	0.000
z	0.000	0.000	-38.034

Traceless
	x	y	z
x	-4.110	-0.072	0.000
y	-0.072	3.258	0.000
z	0.000	0.000	0.852

Polar
3z²-r²	1.703
x²-y²	-4.912
xy	-0.072
xz	0.000
yz	0.000

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

	x	y	z
x	8.355	0.257	0.000
y	0.257	9.281	0.000
z	0.000	0.000	9.715

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-251.897378
Energy at 298.15K	-251.911699
Nuclear repulsion energy	259.403456

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3370	2.57
2	A'	3098	2957	77.25
3	A'	3089	2948	56.76
4	A'	3082	2942	57.72
5	A'	3039	2900	76.29
6	A'	3035	2897	19.74
7	A'	3030	2892	16.97
8	A'	1517	1448	4.07
9	A'	1501	1432	16.03
10	A'	1498	1430	2.65
11	A'	1410	1346	2.82
12	A'	1395	1332	2.06
13	A'	1358	1296	0.09
14	A'	1298	1239	8.70
15	A'	1201	1146	3.20
16	A'	1063	1015	1.36
17	A'	1027	980	8.65
18	A'	932	890	6.51
19	A'	873	833	46.26
20	A'	833	795	0.20
21	A'	774	738	110.66
22	A'	548	523	2.48
23	A'	437	417	1.16
24	A'	386	369	6.56
25	A'	239	228	5.46
26	A"	3096	2955	44.95
27	A"	3080	2940	84.08
28	A"	3035	2897	3.61
29	A"	3028	2890	42.77
30	A"	1521	1451	8.81
31	A"	1495	1427	7.35
32	A"	1487	1419	3.43
33	A"	1395	1331	0.43
34	A"	1383	1320	1.84
35	A"	1360	1298	1.75
36	A"	1316	1256	0.44
37	A"	1235	1179	15.41
38	A"	1153	1101	18.84
39	A"	1135	1083	0.05
40	A"	1080	1030	3.01
41	A"	956	913	4.97
42	A"	891	850	0.37
43	A"	811	774	0.04
44	A"	454	434	0.82
45	A"	233	222	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35168.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33565.0 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 mPW1PW91/6-311G*

A	B	C
0.15110	0.14755	0.08504

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.637	1.321	0.000
H2	0.574	2.413	0.000
H3	1.707	1.074	0.000
C4	-0.008	0.742	1.257
C5	-0.008	0.742	-1.257
C6	-0.008	-0.786	-1.207
C7	-0.008	-0.786	1.207
N8	-0.605	-1.344	0.000
H9	-1.600	-1.147	0.000
H10	0.511	1.093	2.156
H11	0.511	1.093	-2.156
H12	-1.043	1.099	1.336
H13	-1.043	1.099	-1.336
H14	1.025	-1.150	-1.261
H15	1.025	-1.150	1.261
H16	-0.527	-1.206	-2.074
H17	-0.527	-1.206	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0940	1.0975	1.5273	1.5273	2.5128	2.5128	2.9393	3.3308	2.1715	2.1715	2.1583	2.1583	2.8007	2.8007	3.4698	3.4698
H2	1.0940		1.7538	2.1704	2.1704	3.4686	3.4686	3.9367	4.1709	2.5286	2.5286	2.4747	2.4747	3.8062	3.8062	4.3136	4.3136
H3	1.0975	1.7538		2.1526	2.1526	2.8039	2.8039	3.3449	3.9835	2.4655	2.4655	3.0576	3.0576	2.6461	2.6461	3.8066	3.8066
C4	1.5273	2.1704	2.1526		2.5148	2.9003	1.5293	2.5073	2.7718	1.0952	3.4702	1.0977	2.8149	3.3151	2.1562	3.8937	2.1750
C5	1.5273	2.1704	2.1526	2.5148		1.5293	2.9003	2.5073	2.7718	3.4702	1.0952	2.8149	1.0977	2.1562	3.3151	2.1750	3.8937
C6	2.5128	3.4686	2.8039	2.9003	1.5293		2.4149	1.4573	2.0299	3.8874	2.1679	3.3310	2.1550	1.0971	2.7004	1.0934	3.3484
C7	2.5128	3.4686	2.8039	1.5293	2.9003	2.4149		1.4573	2.0299	2.1679	3.8874	2.1550	3.3310	2.7004	1.0971	3.3484	1.0934
N8	2.9393	3.9367	3.3449	2.5073	2.5073	1.4573	1.4573		1.0143	3.4390	3.4390	2.8187	2.8187	2.0695	2.0695	2.0798	2.0798
H9	3.3308	4.1709	3.9835	2.7718	2.7718	2.0299	2.0299	1.0143		3.7574	3.7574	2.6723	2.6723	2.9120	2.9120	2.3356	2.3356
H10	2.1715	2.5286	2.4655	1.0952	3.4702	3.8874	2.1679	3.4390	3.7574		4.3116	1.7571	3.8219	4.1191	2.4691	4.9245	2.5234
H11	2.1715	2.5286	2.4655	3.4702	1.0952	2.1679	3.8874	3.4390	3.7574	4.3116		3.8219	1.7571	2.4691	4.1191	2.5234	4.9245
H12	2.1583	2.4747	3.0576	1.0977	2.8149	3.3310	2.1550	2.8187	2.6723	1.7571	3.8219		2.6717	4.0102	3.0570	4.1482	2.4751
H13	2.1583	2.4747	3.0576	2.8149	1.0977	2.1550	3.3310	2.8187	2.6723	3.8219	1.7571	2.6717		3.0570	4.0102	2.4751	4.1482
H14	2.8007	3.8062	2.6461	3.3151	2.1562	1.0971	2.7004	2.0695	2.9120	4.1191	2.4691	4.0102	3.0570		2.5213	1.7532	3.6785
H15	2.8007	3.8062	2.6461	2.1562	3.3151	2.7004	1.0971	2.0695	2.9120	2.4691	4.1191	3.0570	4.0102	2.5213		3.6785	1.7532
H16	3.4698	4.3136	3.8066	3.8937	2.1750	1.0934	3.3484	2.0798	2.3356	4.9245	2.5234	4.1482	2.4751	1.7532	3.6785		4.1476
H17	3.4698	4.3136	3.8066	2.1750	3.8937	3.3484	1.0934	2.0798	2.3356	2.5234	4.9245	2.4751	4.1482	3.6785	1.7532	4.1476

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.587	C1	C4	H10	110.715
C1	C4	H12	109.528	C1	C5	C6	110.587
C1	C5	H11	110.715	C1	C5	H13	109.528
H2	C1	H3	106.306	H2	C1	C4	110.700
H2	C1	C5	110.700	H3	C1	C4	109.090
H3	C1	C5	109.090	C4	C1	C5	110.828
C4	C7	N8	114.152	C4	C7	H15	109.258
C4	C7	H17	110.958	C5	C6	N8	114.152
C5	C6	H14	109.258	C5	C6	H16	110.958
C6	C5	H11	110.284	C6	C5	H13	109.126
C6	N8	C7	111.899	C6	N8	H9	109.108
C7	C4	H10	110.284	C7	C4	H12	109.126
C7	N8	H9	109.108	N8	C6	H14	107.389
N8	C6	H16	108.408	N8	C7	H15	107.389
N8	C7	H17	108.408	H10	C4	H12	106.503
H11	C5	H13	106.503	H14	C6	H16	106.329
H15	C7	H17	106.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	H	0.224
3	H	0.215
4	C	-0.432
5	C	-0.432
6	C	-0.335
7	C	-0.335
8	N	-0.494
9	H	0.297
10	H	0.218
11	H	0.218
12	H	0.206
13	H	0.206
14	H	0.221
15	H	0.221
16	H	0.223
17	H	0.223

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

	x	y	z	Total
	-0.296	1.155	0.000	1.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.898	-0.257	0.000
y	-0.257	-43.751	0.000
z	0.000	0.000	-38.006

Traceless
	x	y	z
x	3.980	-0.257	0.000
y	-0.257	-6.299	0.000
z	0.000	0.000	2.319

Polar
3z²-r²	4.638
x²-y²	6.853
xy	-0.257
xz	0.000
yz	0.000

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

	x	y	z
x	8.520	0.246	0.000
y	0.246	8.894	0.000
z	0.000	0.000	9.731

<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: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)