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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-251.554190
Energy at 298.15K	-251.568393
HF Energy	-251.554190
Nuclear repulsion energy	257.840731

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3353	3.19
2	A'	3030	2980	68.72
3	A'	3014	2964	25.12
4	A'	3010	2960	46.50
5	A'	2978	2929	15.70
6	A'	2956	2908	29.10
7	A'	2832	2785	155.35
8	A'	1485	1461	2.15
9	A'	1470	1446	6.93
10	A'	1460	1436	8.26
11	A'	1396	1373	4.45
12	A'	1350	1328	0.26
13	A'	1288	1266	0.15
14	A'	1263	1242	3.37
15	A'	1139	1120	5.15
16	A'	1049	1032	6.62
17	A'	1033	1016	5.95
18	A'	905	890	1.73
19	A'	856	842	13.74
20	A'	819	805	0.87
21	A'	759	747	84.07
22	A'	532	523	18.67
23	A'	424	417	7.23
24	A'	396	389	1.25
25	A'	243	239	1.08
26	A"	3026	2976	20.97
27	A"	3009	2960	80.19
28	A"	2978	2929	23.51
29	A"	2825	2778	33.07
30	A"	1472	1448	0.17
31	A"	1456	1432	0.10
32	A"	1447	1423	3.29
33	A"	1351	1329	0.14
34	A"	1331	1309	19.86
35	A"	1313	1292	14.91
36	A"	1268	1247	3.23
37	A"	1162	1143	7.62
38	A"	1142	1123	4.36
39	A"	1117	1098	13.88
40	A"	1050	1032	2.60
41	A"	961	945	0.85
42	A"	873	858	0.23
43	A"	802	789	0.38
44	A"	440	433	0.83
45	A"	248	244	0.51

Unscaled Zero Point Vibrational Energy (zpe) 34181.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33617.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.15003	0.14679	0.08421

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.336	0.000
H2	0.563	2.438	0.000
H3	1.716	1.089	0.000
C4	-0.015	0.752	1.267
C5	-0.015	0.752	-1.267
C6	-0.015	-0.783	-1.216
C7	-0.015	-0.783	1.216
N8	-0.695	-1.235	0.000
H9	-0.775	-2.255	0.000
H10	0.517	1.097	2.172
H11	0.517	1.097	-2.172
H12	-1.061	1.100	1.342
H13	-1.061	1.100	-1.342
H14	1.043	-1.141	-1.281
H15	1.043	-1.141	1.281
H16	-0.552	-1.193	-2.090
H17	-0.552	-1.193	2.090

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1046	1.1077	1.5398	1.5398	2.5285	2.5285	2.8954	3.8587	2.1885	2.1885	2.1763	2.1763	2.8182	2.8182	3.4893	3.4893
H2	1.1046		1.7748	2.1873	2.1873	3.4914	3.4914	3.8830	4.8808	2.5533	2.5533	2.4958	2.4958	3.8317	3.8317	4.3357	4.3357
H3	1.1077	1.7748		2.1712	2.1712	2.8243	2.8243	3.3485	4.1697	2.4810	2.4810	3.0839	3.0839	2.6580	2.6580	3.8360	3.8360
C4	1.5398	2.1873	2.1712		2.5348	2.9197	1.5357	2.4531	3.3508	1.1048	3.4975	1.1052	2.8328	3.3459	2.1683	3.9169	2.1790
C5	1.5398	2.1873	2.1712	2.5348		1.5357	2.9197	2.4531	3.3508	3.4975	1.1048	2.8328	1.1052	2.1683	3.3459	2.1790	3.9169
C6	2.5285	3.4914	2.8243	2.9197	1.5357		2.4327	1.4652	2.0556	3.9115	2.1751	3.3446	2.1579	1.1184	2.7355	1.1043	3.3745
C7	2.5285	3.4914	2.8243	1.5357	2.9197	2.4327		1.4652	2.0556	2.1751	3.9115	2.1579	3.3446	2.7355	1.1184	3.3745	1.1043
N8	2.8954	3.8830	3.3485	2.4531	2.4531	1.4652	1.4652		1.0233	3.4099	3.4099	2.7184	2.7184	2.1610	2.1610	2.0951	2.0951
H9	3.8587	4.8808	4.1697	3.3508	3.3508	2.0556	2.0556	1.0233		4.1985	4.1985	3.6254	3.6254	2.4874	2.4874	2.3549	2.3549
H10	2.1885	2.5533	2.4810	1.1048	3.4975	3.9115	2.1751	3.4099	4.1985		4.3443	1.7829	3.8522	4.1484	2.4658	4.9550	2.5287
H11	2.1885	2.5533	2.4810	3.4975	1.1048	2.1751	3.9115	3.4099	4.1985	4.3443		3.8522	1.7829	2.4658	4.1484	2.5287	4.9550
H12	2.1763	2.4958	3.0839	1.1052	2.8328	3.3446	2.1579	2.7184	3.6254	1.7829	3.8522		2.6841	4.0409	3.0745	4.1589	2.4654
H13	2.1763	2.4958	3.0839	2.8328	1.1052	2.1579	3.3446	2.7184	3.6254	3.8522	1.7829	2.6841		3.0745	4.0409	2.4654	4.1589
H14	2.8182	3.8317	2.6580	3.3459	2.1683	1.1184	2.7355	2.1610	2.4874	4.1484	2.4658	4.0409	3.0745		2.5618	1.7887	3.7292
H15	2.8182	3.8317	2.6580	2.1683	3.3459	2.7355	1.1184	2.1610	2.4874	2.4658	4.1484	3.0745	4.0409	2.5618		3.7292	1.7887
H16	3.4893	4.3357	3.8360	3.9169	2.1790	1.1043	3.3745	2.0951	2.3549	4.9550	2.5287	4.1589	2.4654	1.7887	3.7292		4.1796
H17	3.4893	4.3357	3.8360	2.1790	3.9169	3.3745	1.1043	2.0951	2.3549	2.5287	4.9550	2.4654	4.1589	3.7292	1.7887	4.1796

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.601	C1	C4	H10	110.615
C1	C4	H12	109.638	C1	C5	C6	110.601
C1	C5	H11	110.615	C1	C5	H13	109.638
H2	C1	H3	106.690	H2	C1	C4	110.530
H2	C1	C5	110.530	H3	C1	C4	109.099
H3	C1	C5	109.099	C4	C1	C5	110.785
C4	C7	N8	109.639	C4	C7	H15	108.544
C4	C7	H17	110.182	C5	C6	N8	109.639
C5	C6	H14	108.544	C5	C6	H16	110.182
C6	C5	H11	109.848	C6	C5	H13	108.500
C6	N8	C7	112.230	C6	N8	H9	110.123
C7	C4	H10	109.848	C7	C4	H12	108.500
C7	N8	H9	110.123	N8	C6	H14	112.836
N8	C6	H16	108.432	N8	C7	H15	112.836
N8	C7	H17	108.432	H10	C4	H12	107.563
H11	C5	H13	107.563	H14	C6	H16	107.171
H15	C7	H17	107.171

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	H	0.147
3	H	0.140
4	C	-0.279
5	C	-0.279
6	C	-0.172
7	C	-0.172
8	N	-0.512
9	H	0.297
10	H	0.142
11	H	0.142
12	H	0.155
13	H	0.155
14	H	0.117
15	H	0.117
16	H	0.147
17	H	0.147

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

	x	y	z	Total
	0.657	-0.512	0.000	0.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.995	-0.036	0.003
y	-0.036	-36.083	-0.001
z	0.003	-0.001	-37.824

Traceless
	x	y	z
x	-4.042	-0.036	0.003
y	-0.036	3.326	-0.001
z	0.003	-0.001	0.716

Polar
3z²-r²	1.431
x²-y²	-4.912
xy	-0.036
xz	0.003
yz	-0.001

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

	x	y	z
x	8.047	0.337	0.000
y	0.337	9.087	0.001
z	0.000	0.001	9.561

<r²> (average value of r²) Å²

<r²>	158.980
(<r²>)^1/2	12.609

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-251.554048
Energy at 298.15K	-251.568201
Nuclear repulsion energy	257.218809

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3312	4.69
2	A'	3018	2968	70.06
3	A'	3012	2962	42.73
4	A'	3004	2955	46.14
5	A'	2958	2910	70.93
6	A'	2955	2906	16.97
7	A'	2952	2903	12.66
8	A'	1478	1454	1.92
9	A'	1463	1439	11.66
10	A'	1459	1435	2.49
11	A'	1368	1345	5.53
12	A'	1353	1331	0.54
13	A'	1313	1291	0.49
14	A'	1256	1235	9.26
15	A'	1165	1146	3.92
16	A'	1031	1014	0.52
17	A'	995	979	6.43
18	A'	915	900	18.17
19	A'	848	834	39.96
20	A'	810	797	0.93
21	A'	764	752	91.50
22	A'	538	529	1.82
23	A'	427	420	1.05
24	A'	385	379	5.43
25	A'	238	234	4.57
26	A"	3016	2967	33.56
27	A"	3003	2953	75.64
28	A"	2955	2907	0.40
29	A"	2949	2901	45.99
30	A"	1467	1443	3.32
31	A"	1457	1433	6.00
32	A"	1445	1421	2.82
33	A"	1350	1328	2.43
34	A"	1340	1318	2.69
35	A"	1316	1294	0.78
36	A"	1274	1253	1.06
37	A"	1189	1170	13.06
38	A"	1102	1084	18.52
39	A"	1098	1079	0.01
40	A"	1048	1031	3.19
41	A"	928	912	4.82
42	A"	863	849	0.15
43	A"	790	776	0.05
44	A"	445	438	0.90
45	A"	235	231	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34170.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33606.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.14891	0.14486	0.08369

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.644	1.331	0.000
H2	0.585	2.434	0.000
H3	1.723	1.074	0.000
C4	-0.009	0.749	1.266
C5	-0.009	0.749	-1.266
C6	-0.009	-0.791	-1.216
C7	-0.009	-0.791	1.216
N8	-0.610	-1.362	0.000
H9	-1.613	-1.132	0.000
H10	0.513	1.104	2.175
H11	0.513	1.104	-2.175
H12	-1.056	1.108	1.340
H13	-1.056	1.108	-1.340
H14	1.037	-1.156	-1.265
H15	1.037	-1.156	1.265
H16	-0.533	-1.214	-2.092
H17	-0.533	-1.214	2.092

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1053	1.1089	1.5385	1.5385	2.5313	2.5313	2.9704	3.3406	2.1908	2.1908	2.1757	2.1757	2.8177	2.8177	3.4983	3.4983
H2	1.1053		1.7739	2.1896	2.1896	3.4980	3.4980	3.9801	4.1893	2.5507	2.5507	2.4989	2.4989	3.8337	3.8337	4.3517	4.3517
H3	1.1089	1.7739		2.1694	2.1694	2.8204	2.8204	3.3724	3.9990	2.4891	2.4891	3.0847	3.0847	2.6539	2.6539	3.8340	3.8340
C4	1.5385	2.1896	2.1694		2.5318	2.9209	1.5415	2.5342	2.7777	1.1066	3.4983	1.1089	2.8310	3.3362	2.1738	3.9248	2.1937
C5	1.5385	2.1896	2.1694	2.5318		1.5415	2.9209	2.5342	2.7777	3.4983	1.1066	2.8310	1.1089	2.1738	3.3362	2.1937	3.9248
C6	2.5313	3.4980	2.8204	2.9209	1.5415		2.4313	1.4712	2.0412	3.9194	2.1874	3.3518	2.1724	1.1088	2.7166	1.1051	3.3752
C7	2.5313	3.4980	2.8204	1.5415	2.9209	2.4313		1.4712	2.0412	2.1874	3.9194	2.1724	3.3518	2.7166	1.1088	3.3752	1.1051
N8	2.9704	3.9801	3.3724	2.5342	2.5342	1.4712	1.4712		1.0293	3.4746	3.4746	2.8456	2.8456	2.0864	2.0864	2.0983	2.0983
H9	3.3406	4.1893	3.9990	2.7777	2.7777	2.0412	2.0412	1.0293		3.7749	3.7749	2.6694	2.6694	2.9363	2.9363	2.3553	2.3553
H10	2.1908	2.5507	2.4891	1.1066	3.4983	3.9194	2.1874	3.4746	3.7749		4.3501	1.7769	3.8490	4.1492	2.4924	4.9672	2.5446
H11	2.1908	2.5507	2.4891	3.4983	1.1066	2.1874	3.9194	3.4746	3.7749	4.3501		3.8490	1.7769	2.4924	4.1492	2.5446	4.9672
H12	2.1757	2.4989	3.0847	1.1089	2.8310	3.3518	2.1724	2.8456	2.6694	1.7769	3.8490		2.6798	4.0363	3.0843	4.1764	2.4963
H13	2.1757	2.4989	3.0847	2.8310	1.1089	2.1724	3.3518	2.8456	2.6694	3.8490	1.7769	2.6798		3.0843	4.0363	2.4963	4.1764
H14	2.8177	3.8337	2.6539	3.3362	2.1738	1.1088	2.7166	2.0864	2.9363	4.1492	2.4924	4.0363	3.0843		2.5296	1.7756	3.7061
H15	2.8177	3.8337	2.6539	2.1738	3.3362	2.7166	1.1088	2.0864	2.9363	2.4924	4.1492	3.0843	4.0363	2.5296		3.7061	1.7756
H16	3.4983	4.3517	3.8340	3.9248	2.1937	1.1051	3.3752	2.0983	2.3553	4.9672	2.5446	4.1764	2.4963	1.7756	3.7061		4.1834
H17	3.4983	4.3517	3.8340	2.1937	3.9248	3.3752	1.1051	2.0983	2.3553	2.5446	4.9672	2.4963	4.1764	3.7061	1.7756	4.1834

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.540	C1	C4	H10	110.780
C1	C4	H12	109.463	C1	C5	C6	110.540
C1	C5	H11	110.780	C1	C5	H13	109.463
H2	C1	H3	106.476	H2	C1	C4	110.768
H2	C1	C5	110.768	H3	C1	C4	108.983
H3	C1	C5	108.983	C4	C1	C5	110.739
C4	C7	N8	114.504	C4	C7	H15	109.120
C4	C7	H17	110.892	C5	C6	N8	114.504
C5	C6	H14	109.120	C5	C6	H16	110.892
C6	C5	H11	110.308	C6	C5	H13	109.006
C6	N8	C7	111.439	C6	N8	H9	108.134
C7	C4	H10	110.308	C7	C4	H12	109.006
C7	N8	H9	108.134	N8	C6	H14	107.096
N8	C6	H16	108.229	N8	C7	H15	107.096
N8	C7	H17	108.229	H10	C4	H12	106.647
H11	C5	H13	106.647	H14	C6	H16	106.648
H15	C7	H17	106.648

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	H	0.147
3	H	0.143
4	C	-0.291
5	C	-0.291
6	C	-0.191
7	C	-0.191
8	N	-0.491
9	H	0.287
10	H	0.143
11	H	0.143
12	H	0.137
13	H	0.137
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150

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

	x	y	z	Total
	-0.289	1.132	0.000	1.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.736	-0.287	0.000
y	-0.287	-43.197	0.000
z	0.000	0.000	-37.811

Traceless
	x	y	z
x	3.768	-0.287	0.000
y	-0.287	-5.923	0.000
z	0.000	0.000	2.156

Polar
3z²-r²	4.311
x²-y²	6.460
xy	-0.287
xz	0.000
yz	0.000

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

	x	y	z
x	8.327	0.294	0.000
y	0.294	8.621	0.000
z	0.000	0.000	9.591

<r²> (average value of r²) Å²

<r²>	158.980
(<r²>)^1/2	12.609

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)