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/6-31G**

	hartrees
Energy at 0K	-251.921207
Energy at 298.15K	-251.935545
Nuclear repulsion energy	258.468524

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3385	1.39
2	A'	3089	2968	82.36
3	A'	3073	2953	15.50
4	A'	3070	2949	57.52
5	A'	3039	2920	14.39
6	A'	3021	2902	29.50
7	A'	2909	2795	147.58
8	A'	1522	1463	1.56
9	A'	1507	1448	5.23
10	A'	1497	1439	5.70
11	A'	1434	1378	5.82
12	A'	1390	1336	0.45
13	A'	1320	1268	0.49
14	A'	1295	1244	3.70
15	A'	1173	1127	5.20
16	A'	1068	1026	9.93
17	A'	1053	1011	1.30
18	A'	913	877	2.34
19	A'	875	841	11.83
20	A'	824	792	0.38
21	A'	771	741	83.95
22	A'	546	525	20.53
23	A'	436	418	7.52
24	A'	396	381	1.39
25	A'	246	237	1.29
26	A"	3084	2963	17.55
27	A"	3070	2949	88.72
28	A"	3039	2920	26.78
29	A"	2902	2788	29.48
30	A"	1510	1450	0.62
31	A"	1493	1434	0.11
32	A"	1484	1425	2.57
33	A"	1389	1335	0.65
34	A"	1371	1317	20.33
35	A"	1354	1301	16.84
36	A"	1300	1249	2.38
37	A"	1188	1142	5.59
38	A"	1174	1128	3.58
39	A"	1140	1095	17.56
40	A"	1065	1024	1.75
41	A"	986	947	0.82
42	A"	882	848	0.06
43	A"	824	791	0.53
44	A"	452	434	0.90
45	A"	246	237	0.43

Unscaled Zero Point Vibrational Energy (zpe) 34970.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33600.0 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 B3LYP/6-31G**

A	B	C
0.15034	0.14752	0.08430

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.334	0.000
H2	0.563	2.428	0.000
H3	1.706	1.089	0.000
C4	-0.014	0.751	1.265
C5	-0.014	0.751	-1.265
C6	-0.014	-0.781	-1.215
C7	-0.014	-0.781	1.215
N8	-0.696	-1.233	0.000
H9	-0.763	-2.247	0.000
H10	0.513	1.094	2.163
H11	0.513	1.094	-2.163
H12	-1.052	1.097	1.341
H13	-1.052	1.097	-1.341
H14	1.034	-1.139	-1.272
H15	1.034	-1.139	1.272
H16	-0.543	-1.191	-2.083
H17	-0.543	-1.191	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0963	1.0995	1.5366	1.5366	2.5241	2.5241	2.8909	3.8438	2.1797	2.1797	2.1675	2.1675	2.8094	2.8094	3.4786	3.4786
H2	1.0963		1.7601	2.1789	2.1789	3.4799	3.4799	3.8714	4.8595	2.5419	2.5419	2.4858	2.4858	3.8160	3.8160	4.3198	4.3198
H3	1.0995	1.7601		2.1621	2.1621	2.8169	2.8169	3.3407	4.1504	2.4701	2.4701	3.0670	3.0670	2.6522	2.6522	3.8205	3.8205
C4	1.5366	2.1789	2.1621		2.5301	2.9151	1.5327	2.4493	3.3386	1.0965	3.4854	1.0970	2.8263	3.3327	2.1607	3.9066	2.1722
C5	1.5366	2.1789	2.1621	2.5301		1.5327	2.9151	2.4493	3.3386	3.4854	1.0965	2.8263	1.0970	2.1607	3.3327	2.1722	3.9066
C6	2.5241	3.4799	2.8169	2.9151	1.5327		2.4303	1.4645	2.0458	3.8994	2.1662	3.3375	2.1499	1.1091	2.7229	1.0958	3.3656
C7	2.5241	3.4799	2.8169	1.5327	2.9151	2.4303		1.4645	2.0458	2.1662	3.8994	2.1499	3.3375	2.7229	1.1091	3.3656	1.0958
N8	2.8909	3.8714	3.3407	2.4493	2.4493	1.4645	1.4645		1.0162	3.3990	3.3990	2.7120	2.7120	2.1492	2.1492	2.0895	2.0895
H9	3.8438	4.8595	4.1504	3.3386	3.3386	2.0458	2.0458	1.0162		4.1794	4.1794	3.6146	3.6146	2.4649	2.4649	2.3462	2.3462
H10	2.1797	2.5419	2.4701	1.0965	3.4854	3.8994	2.1662	3.3990	4.1794		4.3260	1.7683	3.8377	4.1299	2.4593	4.9363	2.5180
H11	2.1797	2.5419	2.4701	3.4854	1.0965	2.1662	3.8994	3.3990	4.1794	4.3260		3.8377	1.7683	2.4593	4.1299	2.5180	4.9363
H12	2.1675	2.4858	3.0670	1.0970	2.8263	3.3375	2.1499	2.7120	3.6146	1.7683	3.8377		2.6816	4.0225	3.0589	4.1498	2.4591
H13	2.1675	2.4858	3.0670	2.8263	1.0970	2.1499	3.3375	2.7120	3.6146	3.8377	1.7683	2.6816		3.0589	4.0225	2.4591	4.1498
H14	2.8094	3.8160	2.6522	3.3327	2.1607	1.1091	2.7229	2.1492	2.4649	4.1299	2.4593	4.0225	3.0589		2.5446	1.7738	3.7080
H15	2.8094	3.8160	2.6522	2.1607	3.3327	2.7229	1.1091	2.1492	2.4649	2.4593	4.1299	3.0589	4.0225	2.5446		3.7080	1.7738
H16	3.4786	4.3198	3.8205	3.9066	2.1722	1.0958	3.3656	2.0895	2.3462	4.9363	2.5180	4.1498	2.4591	1.7738	3.7080		4.1669
H17	3.4786	4.3198	3.8205	2.1722	3.9066	3.3656	1.0958	2.0895	2.3462	2.5180	4.9363	2.4591	4.1498	3.7080	1.7738	4.1669

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.647	C1	C4	H10	110.631
C1	C4	H12	109.645	C1	C5	C6	110.647
C1	C5	H11	110.631	C1	C5	H13	109.645
H2	C1	H3	106.561	H2	C1	C4	110.585
H2	C1	C5	110.585	H3	C1	C4	109.082
H3	C1	C5	109.082	C4	C1	C5	110.830
C4	C7	N8	109.593	C4	C7	H15	108.692
C4	C7	H17	110.353	C5	C6	N8	109.593
C5	C6	H14	108.692	C5	C6	H16	110.353
C6	C5	H11	109.842	C6	C5	H13	108.546
C6	N8	C7	112.145	C6	N8	H9	109.792
C7	C4	H10	109.842	C7	C4	H12	108.546
C7	N8	H9	109.792	N8	C6	H14	112.522
N8	C6	H16	108.539	N8	C7	H15	112.522
N8	C7	H17	108.539	H10	C4	H12	107.450
H11	C5	H13	107.450	H14	C6	H16	107.114
H15	C7	H17	107.114

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	H	0.090
3	H	0.087
4	C	-0.167
5	C	-0.167
6	C	-0.042
7	C	-0.042
8	N	-0.495
9	H	0.232
10	H	0.085
11	H	0.085
12	H	0.102
13	H	0.102
14	H	0.066
15	H	0.066
16	H	0.091
17	H	0.091

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

	x	y	z	Total
	0.679	-0.486	0.000	0.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.000	-0.091	0.000
y	-0.091	-36.256	0.000
z	0.000	0.000	-37.873

Traceless
	x	y	z
x	-3.936	-0.091	0.000
y	-0.091	3.180	0.000
z	0.000	0.000	0.755

Polar
3z²-r²	1.511
x²-y²	-4.744
xy	-0.091
xz	0.000
yz	0.000

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

	x	y	z
x	7.887	0.328	0.000
y	0.328	8.908	0.000
z	0.000	0.000	9.363

<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/6-31G**

	hartrees
Energy at 0K	-251.920737
Energy at 298.15K	-251.935020
Nuclear repulsion energy	257.944759

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3350	2.15
2	A'	3080	2959	75.24
3	A'	3072	2952	48.21
4	A'	3065	2945	49.80
5	A'	3023	2905	67.21
6	A'	3019	2901	17.59
7	A'	3016	2898	15.80
8	A'	1515	1456	1.55
9	A'	1499	1440	8.56
10	A'	1497	1438	1.30
11	A'	1406	1351	7.37
12	A'	1389	1335	0.48
13	A'	1346	1294	0.31
14	A'	1286	1236	8.96
15	A'	1196	1149	3.12
16	A'	1052	1011	1.16
17	A'	1015	975	7.32
18	A'	923	887	16.23
19	A'	864	830	30.36
20	A'	819	787	2.97
21	A'	769	739	100.58
22	A'	552	530	2.12
23	A'	438	421	1.07
24	A'	386	371	5.64
25	A'	240	230	4.85
26	A"	3078	2957	37.54
27	A"	3064	2944	76.24
28	A"	3019	2900	1.01
29	A"	3013	2895	43.55
30	A"	1502	1443	4.64
31	A"	1494	1436	3.01
32	A"	1481	1423	4.58
33	A"	1389	1335	3.09
34	A"	1378	1324	2.58
35	A"	1356	1303	0.59
36	A"	1305	1254	0.92
37	A"	1219	1171	12.25
38	A"	1128	1084	11.83
39	A"	1121	1077	10.18
40	A"	1065	1023	2.50
41	A"	954	916	4.52
42	A"	874	840	0.00
43	A"	810	778	0.16
44	A"	456	438	0.78
45	A"	233	224	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34945.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33575.6 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 B3LYP/6-31G**

A	B	C
0.14924	0.14584	0.08394

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.330	0.000
H2	0.571	2.425	0.000
H3	1.711	1.085	0.000
C4	-0.008	0.747	1.266
C5	-0.008	0.747	-1.266
C6	-0.008	-0.791	-1.217
C7	-0.008	-0.791	1.217
N8	-0.605	-1.355	0.000
H9	-1.603	-1.150	0.000
H10	0.513	1.097	2.165
H11	0.513	1.097	-2.165
H12	-1.046	1.103	1.344
H13	-1.046	1.103	-1.344
H14	1.028	-1.154	-1.273
H15	1.028	-1.154	1.273
H16	-0.534	-1.208	-2.084
H17	-0.534	-1.208	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0963	1.0996	1.5370	1.5370	2.5303	2.5303	2.9593	3.3442	2.1814	2.1814	2.1676	2.1676	2.8189	2.8189	3.4872	3.4872
H2	1.0963		1.7591	2.1802	2.1802	3.4871	3.4871	3.9579	4.1842	2.5403	2.5403	2.4834	2.4834	3.8261	3.8261	4.3309	4.3309
H3	1.0996	1.7591		2.1619	2.1619	2.8212	2.8212	3.3640	3.9979	2.4745	2.4745	3.0673	3.0673	2.6652	2.6652	3.8262	3.8262
C4	1.5370	2.1802	2.1619		2.5315	2.9205	1.5390	2.5246	2.7829	1.0975	3.4882	1.0997	2.8311	3.3368	2.1653	3.9134	2.1829
C5	1.5370	2.1802	2.1619	2.5315		1.5390	2.9205	2.5246	2.7829	3.4882	1.0975	2.8311	1.0997	2.1653	3.3368	2.1829	3.9134
C6	2.5303	3.4871	2.8212	2.9205	1.5390		2.4335	1.4674	2.0379	3.9088	2.1772	3.3502	2.1637	1.0995	2.7213	1.0959	3.3678
C7	2.5303	3.4871	2.8212	1.5390	2.9205	2.4335		1.4674	2.0379	2.1772	3.9088	2.1637	3.3502	2.7213	1.0995	3.3678	1.0959
N8	2.9593	3.9579	3.3640	2.5246	2.5246	1.4674	1.4674		1.0191	3.4571	3.4571	2.8357	2.8357	2.0801	2.0801	2.0901	2.0901
H9	3.3442	4.1842	3.9979	2.7829	2.7829	2.0379	2.0379	1.0191		3.7711	3.7711	2.6824	2.6824	2.9231	2.9231	2.3428	2.3428
H10	2.1814	2.5403	2.4745	1.0975	3.4882	3.9088	2.1772	3.4571	3.7711		4.3306	1.7623	3.8403	4.1423	2.4761	4.9462	2.5332
H11	2.1814	2.5403	2.4745	3.4882	1.0975	2.1772	3.9088	3.4571	3.7711	4.3306		3.8403	1.7623	2.4761	4.1423	2.5332	4.9462
H12	2.1676	2.4834	3.0673	1.0997	2.8311	3.3502	2.1637	2.8357	2.6824	1.7623	3.8403		2.6884	4.0307	3.0661	4.1656	2.4797
H13	2.1676	2.4834	3.0673	2.8311	1.0997	2.1637	3.3502	2.8357	2.6824	3.8403	1.7623	2.6884		3.0661	4.0307	2.4797	4.1656
H14	2.8189	3.8261	2.6652	3.3368	2.1653	1.0995	2.7213	2.0801	2.9231	4.1423	2.4761	4.0307	3.0661		2.5464	1.7604	3.7028
H15	2.8189	3.8261	2.6652	2.1653	3.3368	2.7213	1.0995	2.0801	2.9231	2.4761	4.1423	3.0661	4.0307	2.5464		3.7028	1.7604
H16	3.4872	4.3309	3.8262	3.9134	2.1829	1.0959	3.3678	2.0901	2.3428	4.9462	2.5332	4.1656	2.4797	1.7604	3.7028		4.1674
H17	3.4872	4.3309	3.8262	2.1829	3.9134	3.3678	1.0959	2.0901	2.3428	2.5332	4.9462	2.4797	4.1656	3.7028	1.7604	4.1674

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.691	C1	C4	H10	110.686
C1	C4	H12	109.468	C1	C5	C6	110.691
C1	C5	H11	110.686	C1	C5	H13	109.468
H2	C1	H3	106.466	H2	C1	C4	110.654
H2	C1	C5	110.654	H3	C1	C4	109.033
H3	C1	C5	109.033	C4	C1	C5	110.877
C4	C7	N8	114.201	C4	C7	H15	109.162
C4	C7	H17	110.762	C5	C6	N8	114.201
C5	C6	H14	109.162	C5	C6	H16	110.762
C6	C5	H11	110.209	C6	C5	H13	109.031
C6	N8	C7	112.031	C6	N8	H9	108.740
C7	C4	H10	110.209	C7	C4	H12	109.031
C7	N8	H9	108.740	N8	C6	H14	107.398
N8	C6	H16	108.381	N8	C7	H15	107.398
N8	C7	H17	108.381	H10	C4	H12	106.656
H11	C5	H13	106.656	H14	C6	H16	106.615
H15	C7	H17	106.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	H	0.090
3	H	0.090
4	C	-0.179
5	C	-0.179
6	C	-0.058
7	C	-0.058
8	N	-0.479
9	H	0.226
10	H	0.087
11	H	0.087
12	H	0.084
13	H	0.084
14	H	0.098
15	H	0.098
16	H	0.093
17	H	0.093

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

	x	y	z	Total
	-0.279	1.122	0.000	1.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.852	-0.263	0.000
y	-0.263	-43.208	0.000
z	0.000	0.000	-37.830

Traceless
	x	y	z
x	3.667	-0.263	0.000
y	-0.263	-5.867	0.000
z	0.000	0.000	2.200

Polar
3z²-r²	4.400
x²-y²	6.356
xy	-0.263
xz	0.000
yz	0.000

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

	x	y	z
x	8.193	0.272	0.000
y	0.272	8.422	0.000
z	0.000	0.000	9.377

<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/6-31G**

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: B3LYP/6-31G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)