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 B3PW91/STO-3G

	hartrees
Energy at 0K	-248.789778
Energy at 298.15K	-248.803820
Nuclear repulsion energy	255.033401

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3167	13.51
2	A'	3483	3082	5.12
3	A'	3467	3068	1.84
4	A'	3430	3035	7.67
5	A'	3366	2979	1.39
6	A'	3359	2973	4.60
7	A'	3282	2905	25.34
8	A'	1683	1489	0.92
9	A'	1670	1478	0.90
10	A'	1661	1470	2.56
11	A'	1555	1377	4.41
12	A'	1519	1344	2.27
13	A'	1400	1239	0.40
14	A'	1373	1215	4.20
15	A'	1255	1110	3.66
16	A'	1164	1030	10.30
17	A'	1125	995	7.68
18	A'	1014	898	2.66
19	A'	942	834	2.44
20	A'	900	797	8.36
21	A'	833	738	25.11
22	A'	556	492	17.45
23	A'	452	400	5.30
24	A'	388	343	2.66
25	A'	249	220	1.65
26	A"	3478	3078	1.12
27	A"	3428	3033	1.98
28	A"	3366	2979	3.67
29	A"	3284	2907	10.09
30	A"	1672	1480	0.49
31	A"	1657	1466	1.13
32	A"	1595	1411	0.86
33	A"	1527	1352	0.69
34	A"	1486	1315	7.21
35	A"	1456	1289	11.98
36	A"	1393	1233	2.78
37	A"	1262	1117	0.47
38	A"	1234	1092	7.00
39	A"	1229	1087	0.30
40	A"	1156	1023	0.94
41	A"	1055	934	0.40
42	A"	961	851	1.59
43	A"	884	783	0.04
44	A"	454	402	0.55
45	A"	236	209	1.14

Unscaled Zero Point Vibrational Energy (zpe) 38256.6 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 33857.1 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 B3PW91/STO-3G

A	B	C
0.14743	0.14245	0.08242

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	1.346	0.000
H2	0.577	2.446	0.000
H3	1.731	1.092	0.000
C4	-0.009	0.763	1.274
C5	-0.009	0.763	-1.274
C6	-0.009	-0.788	-1.225
C7	-0.009	-0.788	1.225
N8	-0.767	-1.250	0.000
H9	-0.667	-2.305	0.000
H10	0.527	1.105	2.175
H11	0.527	1.105	-2.175
H12	-1.050	1.117	1.342
H13	-1.050	1.117	-1.342
H14	1.042	-1.154	-1.243
H15	1.042	-1.154	1.243
H16	-0.524	-1.197	-2.113
H17	-0.524	-1.197	2.113

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1023	1.1029	1.5514	1.5514	2.5498	2.5498	2.9610	3.8842	2.1922	2.1922	2.1835	2.1835	2.8182	2.8182	3.5115	3.5115
H2	1.1023		1.7788	2.1902	2.1902	3.5075	3.5075	3.9321	4.9109	2.5555	2.5555	2.4923	2.4923	3.8362	3.8362	4.3529	4.3529
H3	1.1029	1.7788		2.1809	2.1809	2.8392	2.8392	3.4235	4.1579	2.4858	2.4858	3.0874	3.0874	2.6574	2.6574	3.8456	3.8456
C4	1.5514	2.1902	2.1809		2.5480	2.9416	1.5521	2.4998	3.3867	1.1026	3.5070	1.1017	2.8377	3.3332	2.1860	3.9474	2.1936
C5	1.5514	2.1902	2.1809	2.5480		1.5521	2.9416	2.4998	3.3867	3.5070	1.1026	2.8377	1.1017	2.1860	3.3332	2.1936	3.9474
C6	2.5498	3.5075	2.8392	2.9416	1.5521		2.4507	1.5131	2.0581	3.9285	2.1847	3.3624	2.1744	1.1121	2.7068	1.1053	3.4030
C7	2.5498	3.5075	2.8392	1.5521	2.9416	2.4507		1.5131	2.0581	2.1847	3.9285	2.1744	3.3624	2.7068	1.1121	3.4030	1.1053
N8	2.9610	3.9321	3.4235	2.4998	2.4998	1.5131	1.5131		1.0602	3.4567	3.4567	2.7354	2.7354	2.1964	2.1964	2.1280	2.1280
H9	3.8842	4.9109	4.1579	3.3867	3.3867	2.0581	2.0581	1.0602		4.2172	4.2172	3.6957	3.6957	2.4061	2.4061	2.3906	2.3906
H10	2.1922	2.5555	2.4858	1.1026	3.5070	3.9285	2.1847	3.4567	4.2172		4.3500	1.7833	3.8542	4.1287	2.4973	4.9794	2.5312
H11	2.1922	2.5555	2.4858	3.5070	1.1026	2.1847	3.9285	3.4567	4.2172	4.3500		3.8542	1.7833	2.4973	4.1287	2.5312	4.9794
H12	2.1835	2.4923	3.0874	1.1017	2.8377	3.3624	2.1744	2.7354	3.6957	1.7833	3.8542		2.6839	4.0262	3.0889	4.1918	2.4953
H13	2.1835	2.4923	3.0874	2.8377	1.1017	2.1744	3.3624	2.7354	3.6957	3.8542	1.7833	2.6839		3.0889	4.0262	2.4953	4.1918
H14	2.8182	3.8362	2.6574	3.3332	2.1860	1.1121	2.7068	2.1964	2.4061	4.1287	2.4973	4.0262	3.0889		2.4851	1.7922	3.7035
H15	2.8182	3.8362	2.6574	2.1860	3.3332	2.7068	1.1121	2.1964	2.4061	2.4973	4.1287	3.0889	4.0262	2.4851		3.7035	1.7922
H16	3.5115	4.3529	3.8456	3.9474	2.1936	1.1053	3.4030	2.1280	2.3906	4.9794	2.5312	4.1918	2.4953	1.7922	3.7035		4.2269
H17	3.5115	4.3529	3.8456	2.1936	3.9474	3.4030	1.1053	2.1280	2.3906	2.5312	4.9794	2.4953	4.1918	3.7035	1.7922	4.2269

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.486	C1	C4	H10	110.235
C1	C4	H12	109.606	C1	C5	C6	110.486
C1	C5	H11	110.235	C1	C5	H13	109.606
H2	C1	H3	107.532	H2	C1	C4	110.092
H2	C1	C5	110.092	H3	C1	C4	109.333
H3	C1	C5	109.333	C4	C1	C5	110.404
C4	C7	N8	109.274	C4	C7	H15	109.156
C4	C7	H17	110.144	C5	C6	N8	109.274
C5	C6	H14	109.156	C5	C6	H16	110.144
C6	C5	H11	109.603	C6	C5	H13	108.860
C6	N8	C7	108.152	C6	N8	H9	104.853
C7	C4	H10	109.603	C7	C4	H12	108.860
C7	N8	H9	104.853	N8	C6	H14	112.684
N8	C6	H16	107.709	N8	C7	H15	112.684
N8	C7	H17	107.709	H10	C4	H12	108.001
H11	C5	H13	108.001	H14	C6	H16	107.846
H15	C7	H17	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.140
2	H	0.073
3	H	0.068
4	C	-0.140
5	C	-0.140
6	C	-0.076
7	C	-0.076
8	N	-0.302
9	H	0.152
10	H	0.073
11	H	0.073
12	H	0.080
13	H	0.080
14	H	0.059
15	H	0.059
16	H	0.078
17	H	0.078

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

	x	y	z	Total
	1.252	-0.363	0.000	1.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.329	-1.191	0.000
y	-1.191	-34.034	0.000
z	0.000	0.000	-35.221

Traceless
	x	y	z
x	-3.702	-1.191	0.000
y	-1.191	2.742	0.000
z	0.000	0.000	0.960

Polar
3z²-r²	1.921
x²-y²	-4.296
xy	-1.191
xz	0.000
yz	0.000

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

	x	y	z
x	3.969	0.260	0.000
y	0.260	4.878	0.000
z	0.000	0.000	5.076

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-248.791891
Energy at 298.15K	-248.805903
Nuclear repulsion energy	254.602567

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3161	12.62
2	A'	3475	3076	6.75
3	A'	3464	3066	2.09
4	A'	3458	3061	0.10
5	A'	3360	2974	3.84
6	A'	3355	2969	3.10
7	A'	3349	2963	5.85
8	A'	1683	1489	0.54
9	A'	1667	1475	3.25
10	A'	1648	1459	1.91
11	A'	1518	1344	0.94
12	A'	1510	1336	3.90
13	A'	1427	1263	3.83
14	A'	1382	1223	5.82
15	A'	1305	1155	5.24
16	A'	1133	1003	0.47
17	A'	1081	956	5.21
18	A'	1046	926	23.96
19	A'	928	821	16.09
20	A'	893	790	7.31
21	A'	833	738	37.29
22	A'	573	507	0.29
23	A'	459	406	1.16
24	A'	374	331	4.52
25	A'	241	214	4.30
26	A"	3468	3069	0.31
27	A"	3458	3060	1.77
28	A"	3355	2969	3.58
29	A"	3347	2962	6.24
30	A"	1667	1476	0.21
31	A"	1649	1459	1.25
32	A"	1612	1427	2.45
33	A"	1527	1351	0.65
34	A"	1498	1326	2.64
35	A"	1454	1287	2.81
36	A"	1400	1239	1.14
37	A"	1299	1149	3.44
38	A"	1209	1070	4.94
39	A"	1203	1065	0.66
40	A"	1157	1024	1.80
41	A"	1018	901	6.64
42	A"	956	846	1.09
43	A"	870	770	0.14
44	A"	466	412	1.85
45	A"	226	200	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38285.8 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 33883.0 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 B3PW91/STO-3G

A	B	C
0.14638	0.14086	0.08194

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	1.342	0.000
H2	0.585	2.441	0.000
H3	1.735	1.084	0.000
C4	-0.003	0.758	1.274
C5	-0.003	0.758	-1.274
C6	-0.003	-0.801	-1.229
C7	-0.003	-0.801	1.229
N8	-0.653	-1.396	0.000
H9	-1.638	-1.001	0.000
H10	0.532	1.101	2.175
H11	0.532	1.101	-2.175
H12	-1.042	1.121	1.347
H13	-1.042	1.121	-1.347
H14	1.039	-1.167	-1.261
H15	1.039	-1.167	1.261
H16	-0.532	-1.202	-2.113
H17	-0.532	-1.202	2.113

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1025	1.1026	1.5515	1.5515	2.5578	2.5578	3.0375	3.2832	2.1922	2.1922	2.1841	2.1841	2.8328	2.8328	3.5156	3.5156
H2	1.1025		1.7787	2.1914	2.1914	3.5166	3.5166	4.0323	4.0976	2.5555	2.5555	2.4913	2.4913	3.8493	3.8493	4.3570	4.3570
H3	1.1026	1.7787		2.1797	2.1797	2.8433	2.8433	3.4430	3.9651	2.4856	2.4856	3.0869	3.0869	2.6727	2.6727	3.8508	3.8508
C4	1.5515	2.1914	2.1797		2.5483	2.9489	1.5595	2.5860	2.7184	1.1025	3.5072	1.1029	2.8426	3.3495	2.1895	3.9486	2.1966
C5	1.5515	2.1914	2.1797	2.5483		1.5595	2.9489	2.5860	2.7184	3.5072	1.1025	2.8426	1.1029	2.1895	3.3495	2.1966	3.9486
C6	2.5578	3.5166	2.8433	2.9489	1.5595		2.4580	1.5123	2.0547	3.9356	2.1901	3.3773	2.1875	1.1050	2.7238	1.1051	3.4068
C7	2.5578	3.5166	2.8433	1.5595	2.9489	2.4580		1.5123	2.0547	2.1901	3.9356	2.1875	3.3773	2.7238	1.1050	3.4068	1.1051
N8	3.0375	4.0323	3.4430	2.5860	2.5860	1.5123	1.5123		1.0612	3.5170	3.5170	2.8812	2.8812	2.1220	2.1220	2.1249	2.1249
H9	3.2832	4.0976	3.9651	2.7184	2.7184	2.0547	2.0547	1.0612		3.7222	3.7222	2.5827	2.5827	2.9630	2.9630	2.3927	2.3927
H10	2.1922	2.5555	2.4856	1.1025	3.5072	3.9356	2.1901	3.5170	3.7222		4.3501	1.7791	3.8578	4.1480	2.4973	4.9817	2.5374
H11	2.1922	2.5555	2.4856	3.5072	1.1025	2.1901	3.9356	3.5170	3.7222	4.3501		3.8578	1.7791	2.4973	4.1480	2.5374	4.9817
H12	2.1841	2.4913	3.0869	1.1029	2.8426	3.3773	2.1875	2.8812	2.5827	1.7791	3.8578		2.6936	4.0454	3.0941	4.1979	2.4983
H13	2.1841	2.4913	3.0869	2.8426	1.1029	2.1875	3.3773	2.8812	2.5827	3.8578	1.7791	2.6936		3.0941	4.0454	2.4983	4.1979
H14	2.8328	3.8493	2.6727	3.3495	2.1895	1.1050	2.7238	2.1220	2.9630	4.1480	2.4973	4.0454	3.0941		2.5216	1.7871	3.7212
H15	2.8328	3.8493	2.6727	2.1895	3.3495	2.7238	1.1050	2.1220	2.9630	2.4973	4.1480	3.0941	4.0454	2.5216		3.7212	1.7871
H16	3.5156	4.3570	3.8508	3.9486	2.1966	1.1051	3.4068	2.1249	2.3927	4.9817	2.5374	4.1979	2.4983	1.7871	3.7212		4.2250
H17	3.5156	4.3570	3.8508	2.1966	3.9486	3.4068	1.1051	2.1249	2.3927	2.5374	4.9817	2.4983	4.1979	3.7212	1.7871	4.2250

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.605	C1	C4	H10	110.234
C1	C4	H12	109.578	C1	C5	C6	110.605
C1	C5	H11	110.234	C1	C5	H13	109.578
H2	C1	H3	107.535	H2	C1	C4	110.163
H2	C1	C5	110.163	H3	C1	C4	109.256
H3	C1	C5	109.256	C4	C1	C5	110.412
C4	C7	N8	114.660	C4	C7	H15	109.324
C4	C7	H17	109.866	C5	C6	N8	114.660
C5	C6	H14	109.324	C5	C6	H16	109.866
C6	C5	H11	109.517	C6	C5	H13	109.297
C6	N8	C7	108.711	C6	N8	H9	104.587
C7	C4	H10	109.517	C7	C4	H12	109.297
C7	N8	H9	104.587	N8	C6	H14	107.314
N8	C6	H16	107.526	N8	C7	H15	107.314
N8	C7	H17	107.526	H10	C4	H12	107.549
H11	C5	H13	107.549	H14	C6	H16	107.920
H15	C7	H17	107.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	H	0.073
3	H	0.072
4	C	-0.149
5	C	-0.149
6	C	-0.079
7	C	-0.079
8	N	-0.297
9	H	0.150
10	H	0.076
11	H	0.076
12	H	0.068
13	H	0.068
14	H	0.078
15	H	0.078
16	H	0.079
17	H	0.079

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

	x	y	z	Total
	-0.064	1.497	0.000	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.546	-1.023	0.000
y	-1.023	-40.912	0.000
z	0.000	0.000	-35.168

Traceless
	x	y	z
x	3.494	-1.023	0.000
y	-1.023	-6.055	0.000
z	0.000	0.000	2.561

Polar
3z²-r²	5.122
x²-y²	6.366
xy	-1.023
xz	0.000
yz	0.000

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

	x	y	z
x	4.471	0.148	0.000
y	0.148	4.290	0.000
z	0.000	0.000	5.116

<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: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)