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 G4

	hartrees
Energy at 0K	-251.702220
Energy at 298.15K	-251.695608
HF Energy	-251.925637
Nuclear repulsion energy	258.694803

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3403	0.52
2	A'	3078	2970	74.93
3	A'	3063	2956	23.98
4	A'	3058	2951	48.48
5	A'	3028	2922	15.02
6	A'	3011	2905	26.47
7	A'	2897	2796	137.28
8	A'	1508	1455	1.95
9	A'	1492	1440	4.70
10	A'	1484	1432	5.30
11	A'	1427	1377	5.41
12	A'	1382	1333	0.31
13	A'	1314	1268	0.79
14	A'	1288	1243	3.86
15	A'	1170	1129	5.08
16	A'	1065	1028	7.81
17	A'	1051	1015	1.76
18	A'	913	881	1.91
19	A'	870	840	10.74
20	A'	824	795	0.26
21	A'	765	738	77.00
22	A'	541	522	19.10
23	A'	433	418	6.59
24	A'	393	379	1.32
25	A'	243	235	1.00
26	A"	3073	2965	22.32
27	A"	3058	2951	85.02
28	A"	3029	2923	20.51
29	A"	2890	2789	28.00
30	A"	1496	1444	0.78
31	A"	1487	1435	0.27
32	A"	1473	1422	1.68
33	A"	1379	1330	1.05
34	A"	1364	1316	13.97
35	A"	1346	1299	19.77
36	A"	1293	1248	2.20
37	A"	1186	1145	7.75
38	A"	1167	1126	2.62
39	A"	1134	1095	16.00
40	A"	1064	1027	1.72
41	A"	980	946	0.60
42	A"	881	851	0.10
43	A"	820	791	0.53
44	A"	450	434	0.79
45	A"	243	234	0.38

Unscaled Zero Point Vibrational Energy (zpe) 34818.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33599.4 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(2df,p)

A	B	C
0.15063	0.14775	0.08447

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.331	0.000
H2	0.571	2.425	0.000
H3	1.706	1.082	0.000
C4	-0.015	0.751	1.264
C5	-0.015	0.751	-1.264
C6	-0.015	-0.781	-1.214
C7	-0.015	-0.781	1.214
N8	-0.694	-1.232	0.000
H9	-0.766	-2.243	0.000
H10	0.510	1.094	2.162
H11	0.510	1.094	-2.162
H12	-1.053	1.099	1.337
H13	-1.053	1.099	-1.337
H14	1.033	-1.137	-1.270
H15	1.033	-1.137	1.270
H16	-0.542	-1.192	-2.081
H17	-0.542	-1.192	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0957	1.0992	1.5358	1.5358	2.5215	2.5215	2.8876	3.8397	2.1788	2.1788	2.1665	2.1665	2.8047	2.8047	3.4768	3.4768
H2	1.0957		1.7592	2.1782	2.1782	3.4776	3.4776	3.8695	4.8559	2.5400	2.5400	2.4867	2.4867	3.8104	3.8104	4.3191	4.3191
H3	1.0992	1.7592		2.1612	2.1612	2.8115	2.8115	3.3334	4.1433	2.4710	2.4710	3.0661	3.0661	2.6438	2.6438	3.8154	3.8154
C4	1.5358	2.1782	2.1612		2.5277	2.9125	1.5323	2.4471	3.3353	1.0958	3.4830	1.0968	2.8216	3.3296	2.1598	3.9042	2.1726
C5	1.5358	2.1782	2.1612	2.5277		1.5323	2.9125	2.4471	3.3353	3.4830	1.0958	2.8216	1.0968	2.1598	3.3296	2.1726	3.9042
C6	2.5215	3.4776	2.8115	2.9125	1.5323		2.4271	1.4617	2.0433	3.8968	2.1654	3.3337	2.1503	1.1090	2.7196	1.0955	3.3622
C7	2.5215	3.4776	2.8115	1.5323	2.9125	2.4271		1.4617	2.0433	2.1654	3.8968	2.1503	3.3337	2.7196	1.1090	3.3622	1.0955
N8	2.8876	3.8695	3.3334	2.4471	2.4471	1.4617	1.4617		1.0138	3.3959	3.3959	2.7107	2.7107	2.1459	2.1459	2.0874	2.0874
H9	3.8397	4.8559	4.1433	3.3353	3.3353	2.0433	2.0433	1.0138		4.1759	4.1759	3.6106	3.6106	2.4646	2.4646	2.3426	2.3426
H10	2.1788	2.5400	2.4710	1.0958	3.4830	3.8968	2.1654	3.3959	4.1759		4.3243	1.7676	3.8323	4.1271	2.4589	4.9335	2.5175
H11	2.1788	2.5400	2.4710	3.4830	1.0958	2.1654	3.8968	3.3959	4.1759	4.3243		3.8323	1.7676	2.4589	4.1271	2.5175	4.9335
H12	2.1665	2.4867	3.0661	1.0968	2.8216	3.3337	2.1503	2.7107	3.6106	1.7676	3.8323		2.6738	4.0186	3.0588	4.1464	2.4620
H13	2.1665	2.4867	3.0661	2.8216	1.0968	2.1503	3.3337	2.7107	3.6106	3.8323	1.7676	2.6738		3.0588	4.0186	2.4620	4.1464
H14	2.8047	3.8104	2.6438	3.3296	2.1598	1.1090	2.7196	2.1459	2.4646	4.1271	2.4589	4.0186	3.0588		2.5406	1.7730	3.7040
H15	2.8047	3.8104	2.6438	2.1598	3.3296	2.7196	1.1090	2.1459	2.4646	2.4589	4.1271	3.0588	4.0186	2.5406		3.7040	1.7730
H16	3.4768	4.3191	3.8154	3.9042	2.1726	1.0955	3.3622	2.0874	2.3426	4.9335	2.5175	4.1464	2.4620	1.7730	3.7040		4.1630
H17	3.4768	4.3191	3.8154	2.1726	3.9042	3.3622	1.0955	2.0874	2.3426	2.5175	4.9335	2.4620	4.1464	3.7040	1.7730	4.1630

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.632	C1	C4	H10	110.611
C1	C4	H12	109.611	C1	C5	C6	110.632
C1	C5	H11	110.611	C1	C5	H13	109.611
H2	C1	H3	106.599	H2	C1	C4	110.537
H2	C1	C5	110.537	H3	C1	C4	109.128
H3	C1	C5	109.128	C4	C1	C5	110.801
C4	C7	N8	109.705	C4	C7	H15	108.651
C4	C7	H17	110.255	C5	C6	N8	109.705
C5	C6	H14	108.651	C5	C6	H16	110.255
C6	C5	H11	109.876	C6	C5	H13	108.577
C6	N8	C7	112.578	C6	N8	H9	110.310
C7	C4	H10	109.876	C7	C4	H12	108.577
C7	N8	H9	110.310	N8	C6	H14	112.539
N8	C6	H16	108.581	N8	C7	H15	112.539
N8	C7	H17	108.581	H10	C4	H12	107.456
H11	C5	H13	107.456	H14	C6	H16	107.075
H15	C7	H17	107.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.185
2	H	0.089
3	H	0.090
4	C	-0.165
5	C	-0.165
6	C	-0.144
7	C	-0.144
8	N	-0.282
9	H	0.213
10	H	0.086
11	H	0.086
12	H	0.100
13	H	0.100
14	H	0.069
15	H	0.069
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
	0.598	-0.453	0.000	0.750
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-251.700978
Energy at 298.15K	-251.715772
HF Energy	-251.924908
Nuclear repulsion energy	258.156027

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3368	1.04
2	A'	3068	2961	73.63
3	A'	3062	2954	40.65
4	A'	3056	2949	49.26
5	A'	3012	2907	56.89
6	A'	3008	2902	34.36
7	A'	3006	2900	3.92
8	A'	1500	1448	1.52
9	A'	1484	1432	7.92
10	A'	1483	1431	1.29
11	A'	1400	1351	7.00
12	A'	1380	1332	0.81
13	A'	1340	1293	0.25
14	A'	1279	1235	8.29
15	A'	1192	1151	2.82
16	A'	1049	1013	0.99
17	A'	1013	978	7.19
18	A'	920	888	11.45
19	A'	861	831	27.51
20	A'	818	790	1.88
21	A'	761	734	94.15
22	A'	548	528	1.81
23	A'	436	420	0.98
24	A'	380	367	5.10
25	A'	235	226	4.57
26	A"	3066	2958	35.97
27	A"	3054	2947	76.11
28	A"	3008	2903	0.94
29	A"	3001	2896	39.86
30	A"	1497	1444	6.36
31	A"	1480	1428	1.78
32	A"	1469	1418	2.27
33	A"	1382	1334	4.09
34	A"	1368	1320	1.80
35	A"	1351	1304	0.44
36	A"	1299	1254	0.92
37	A"	1212	1170	13.31
38	A"	1122	1083	9.79
39	A"	1118	1078	11.07
40	A"	1063	1026	2.61
41	A"	948	915	3.67
42	A"	873	843	0.02
43	A"	805	777	0.21
44	A"	454	438	0.71
45	A"	229	221	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34788.9 cm^-1
Scaled (by 0.965) 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 B3LYP/6-31G(2df,p)

A	B	C
0.14946	0.14612	0.08412

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.327	0.000
H2	0.579	2.421	0.000
H3	1.712	1.077	0.000
C4	-0.009	0.747	1.265
C5	-0.009	0.747	-1.265
C6	-0.009	-0.791	-1.216
C7	-0.009	-0.791	1.216
N8	-0.605	-1.352	0.000
H9	-1.602	-1.153	0.000
H10	0.511	1.097	2.165
H11	0.511	1.097	-2.165
H12	-1.046	1.103	1.340
H13	-1.046	1.103	-1.340
H14	1.027	-1.153	-1.272
H15	1.027	-1.153	1.272
H16	-0.534	-1.207	-2.082
H17	-0.534	-1.207	2.082

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0956	1.0993	1.5362	1.5362	2.5276	2.5276	2.9549	3.3449	2.1807	2.1807	2.1672	2.1672	2.8143	2.8143	3.4846	3.4846
H2	1.0956		1.7581	2.1793	2.1793	3.4845	3.4845	3.9544	4.1875	2.5384	2.5384	2.4855	2.4855	3.8204	3.8204	4.3289	4.3289
H3	1.0993	1.7581		2.1612	2.1612	2.8157	2.8157	3.3563	3.9945	2.4757	2.4757	3.0670	3.0670	2.6570	2.6570	3.8206	3.8206
C4	1.5362	2.1793	2.1612		2.5291	2.9182	1.5384	2.5214	2.7832	1.0969	3.4859	1.0992	2.8260	3.3347	2.1643	3.9108	2.1820
C5	1.5362	2.1793	2.1612	2.5291		1.5384	2.9182	2.5214	2.7832	3.4859	1.0969	2.8260	1.0992	2.1643	3.3347	2.1820	3.9108
C6	2.5276	3.4845	2.8157	2.9182	1.5384		2.4314	1.4653	2.0363	3.9065	2.1761	3.3457	2.1627	1.0995	2.7196	1.0955	3.3655
C7	2.5276	3.4845	2.8157	1.5384	2.9182	2.4314		1.4653	2.0363	2.1761	3.9065	2.1627	3.3457	2.7196	1.0995	3.3655	1.0955
N8	2.9549	3.9544	3.3563	2.5214	2.5214	1.4653	1.4653		1.0167	3.4535	3.4535	2.8310	2.8310	2.0791	2.0791	2.0887	2.0887
H9	3.3449	4.1875	3.9945	2.7832	2.7832	2.0363	2.0363	1.0167		3.7700	3.7700	2.6821	2.6821	2.9212	2.9212	2.3408	2.3408
H10	2.1807	2.5384	2.4757	1.0969	3.4859	3.9065	2.1761	3.4535	3.7700		4.3291	1.7620	3.8349	4.1404	2.4753	4.9434	2.5312
H11	2.1807	2.5384	2.4757	3.4859	1.0969	2.1761	3.9065	3.4535	3.7700	4.3291		3.8349	1.7620	2.4753	4.1404	2.5312	4.9434
H12	2.1672	2.4855	3.0670	1.0992	2.8260	3.3457	2.1627	2.8310	2.6821	1.7620	3.8349		2.6800	4.0267	3.0651	4.1605	2.4794
H13	2.1672	2.4855	3.0670	2.8260	1.0992	2.1627	3.3457	2.8310	2.6821	3.8349	1.7620	2.6800		3.0651	4.0267	2.4794	4.1605
H14	2.8143	3.8204	2.6570	3.3347	2.1643	1.0995	2.7196	2.0791	2.9212	4.1404	2.4753	4.0267	3.0651		2.5447	1.7602	3.7009
H15	2.8143	3.8204	2.6570	2.1643	3.3347	2.7196	1.0995	2.0791	2.9212	2.4753	4.1404	3.0651	4.0267	2.5447		3.7009	1.7602
H16	3.4846	4.3289	3.8206	3.9108	2.1820	1.0955	3.3655	2.0887	2.3408	4.9434	2.5312	4.1605	2.4794	1.7602	3.7009		4.1649
H17	3.4846	4.3289	3.8206	2.1820	3.9108	3.3655	1.0955	2.0887	2.3408	2.5312	4.9434	2.4794	4.1605	3.7009	1.7602	4.1649

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.603	C1	C4	H10	110.660
C1	C4	H12	109.469	C1	C5	C6	110.603
C1	C5	H11	110.660	C1	C5	H13	109.469
H2	C1	H3	106.505	H2	C1	C4	110.587
H2	C1	C5	110.587	H3	C1	C4	109.080
H3	C1	C5	109.080	C4	C1	C5	110.882
C4	C7	N8	114.078	C4	C7	H15	109.016
C4	C7	H17	110.697	C5	C6	N8	114.078
C5	C6	H14	109.016	C5	C6	H16	110.697
C6	C5	H11	110.302	C6	C5	H13	108.986
C6	N8	C7	112.477	C6	N8	H9	109.469
C7	C4	H10	110.302	C7	C4	H12	108.986
C7	N8	H9	109.469	N8	C6	H14	107.595
N8	C6	H16	108.567	N8	C7	H15	107.595
N8	C7	H17	108.567	H10	C4	H12	106.726
H11	C5	H13	106.726	H14	C6	H16	106.578
H15	C7	H17	106.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	H	0.089
3	H	0.092
4	C	-0.185
5	C	-0.185
6	C	-0.149
7	C	-0.149
8	N	-0.273
9	H	0.207
10	H	0.088
11	H	0.088
12	H	0.085
13	H	0.085
14	H	0.099
15	H	0.099
16	H	0.094
17	H	0.094

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

	x	y	z	Total
	-0.283	1.020	0.000	1.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: G4

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: G4

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)