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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-250.280005
Energy at 298.15K	-250.294716
HF Energy	-250.280005
Nuclear repulsion energy	260.386480

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3408	0.95
2	A'	3201	2895	115.67
3	A'	3196	2891	18.18
4	A'	3184	2880	94.42
5	A'	3154	2853	11.13
6	A'	3136	2836	30.96
7	A'	3059	2767	152.33
8	A'	1641	1484	2.09
9	A'	1620	1465	5.10
10	A'	1607	1454	4.92
11	A'	1556	1408	4.70
12	A'	1508	1364	0.10
13	A'	1422	1286	2.08
14	A'	1390	1258	3.82
15	A'	1276	1154	5.66
16	A'	1149	1039	12.79
17	A'	1119	1012	0.98
18	A'	965	873	4.10
19	A'	940	851	13.81
20	A'	868	785	1.24
21	A'	835	756	71.21
22	A'	585	529	22.70
23	A'	463	419	6.87
24	A'	421	381	1.54
25	A'	257	233	1.85
26	A"	3195	2890	75.43
27	A"	3190	2885	74.74
28	A"	3155	2854	32.60
29	A"	3052	2761	23.69
30	A"	1635	1479	2.81
31	A"	1615	1461	2.22
32	A"	1600	1447	4.19
33	A"	1507	1363	1.37
34	A"	1488	1346	23.91
35	A"	1471	1331	11.34
36	A"	1398	1265	1.62
37	A"	1279	1157	6.55
38	A"	1264	1144	3.50
39	A"	1234	1116	18.55
40	A"	1130	1022	1.55
41	A"	1055	955	0.75
42	A"	935	845	0.01
43	A"	887	802	0.78
44	A"	482	436	0.89
45	A"	263	238	0.28

Unscaled Zero Point Vibrational Energy (zpe) 37077.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33539.9 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 HF/daug-cc-pVTZ

A	B	C
0.15237	0.14953	0.08523

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.626	1.329	0.000
H2	0.545	2.411	0.000
H3	1.689	1.096	0.000
C4	-0.016	0.746	1.258
C5	-0.016	0.746	-1.258
C6	-0.016	-0.776	-1.210
C7	-0.016	-0.776	1.210
N8	-0.673	-1.233	0.000
H9	-0.756	-2.226	0.000
H10	0.509	1.085	2.144
H11	0.509	1.085	-2.144
H12	-1.042	1.093	1.337
H13	-1.042	1.093	-1.337
H14	1.016	-1.134	-1.273
H15	1.016	-1.134	1.273
H16	-0.547	-1.177	-2.065
H17	-0.547	-1.177	2.065

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0844	1.0876	1.5280	1.5280	2.5118	2.5118	2.8734	3.8145	2.1611	2.1611	2.1508	2.1508	2.8004	2.8004	3.4529	3.4529
H2	1.0844		1.7420	2.1602	2.1602	3.4545	3.4545	3.8423	4.8157	2.5209	2.5209	2.4582	2.4582	3.7959	3.7959	4.2812	4.2812
H3	1.0876	1.7420		2.1475	2.1475	2.8067	2.8067	3.3177	4.1249	2.4471	2.4471	3.0403	3.0403	2.6553	2.6553	3.7989	3.7989
C4	1.5280	2.1602	2.1475		2.5157	2.8998	1.5232	2.4360	3.3114	1.0848	3.4590	1.0853	2.8112	3.3181	2.1455	3.8758	2.1526
C5	1.5280	2.1602	2.1475	2.5157		1.5232	2.8998	2.4360	3.3114	3.4590	1.0848	2.8112	1.0853	2.1455	3.3181	2.1526	3.8758
C6	2.5118	3.4545	2.8067	2.8998	1.5232		2.4203	1.4510	2.0283	3.8720	2.1479	3.3211	2.1353	1.0943	2.7131	1.0830	3.3417
C7	2.5118	3.4545	2.8067	1.5232	2.8998	2.4203		1.4510	2.0283	2.1479	3.8720	2.1353	3.3211	2.7131	1.0943	3.3417	1.0830
N8	2.8734	3.8423	3.3177	2.4360	2.4360	1.4510	1.4510		0.9961	3.3724	3.3724	2.7079	2.7079	2.1175	2.1175	2.0692	2.0692
H9	3.8145	4.8157	4.1249	3.3114	3.3114	2.0283	2.0283	0.9961		4.1429	4.1429	3.5891	3.5891	2.4396	2.4396	2.3251	2.3251
H10	2.1611	2.5209	2.4471	1.0848	3.4590	3.8720	2.1479	3.3724	4.1429		4.2883	1.7489	3.8109	4.1064	2.4376	4.8939	2.4984
H11	2.1611	2.5209	2.4471	3.4590	1.0848	2.1479	3.8720	3.3724	4.1429	4.2883		3.8109	1.7489	2.4376	4.1064	2.4984	4.8939
H12	2.1508	2.4582	3.0403	1.0853	2.8112	3.3211	2.1353	2.7079	3.5891	1.7489	3.8109		2.6733	4.0006	3.0327	4.1190	2.4345
H13	2.1508	2.4582	3.0403	2.8112	1.0853	2.1353	3.3211	2.7079	3.5891	3.8109	1.7489	2.6733		3.0327	4.0006	2.4345	4.1190
H14	2.8004	3.7959	2.6553	3.3181	2.1455	1.0943	2.7131	2.1175	2.4396	4.1064	2.4376	4.0006	3.0327		2.5466	1.7523	3.6859
H15	2.8004	3.7959	2.6553	2.1455	3.3181	2.7131	1.0943	2.1175	2.4396	2.4376	4.1064	3.0327	4.0006	2.5466		3.6859	1.7523
H16	3.4529	4.2812	3.7989	3.8758	2.1526	1.0830	3.3417	2.0692	2.3251	4.8939	2.4984	4.1190	2.4345	1.7523	3.6859		4.1293
H17	3.4529	4.2812	3.7989	2.1526	3.8758	3.3417	1.0830	2.0692	2.3251	2.4984	4.8939	2.4345	4.1190	3.6859	1.7523	4.1293

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.815	C1	C4	H10	110.463
C1	C4	H12	109.615	C1	C5	C6	110.815
C1	C5	H11	110.463	C1	C5	H13	109.615
H2	C1	H3	106.653	H2	C1	C4	110.413
H2	C1	C5	110.413	H3	C1	C4	109.223
H3	C1	C5	109.223	C4	C1	C5	110.812
C4	C7	N8	109.953	C4	C7	H15	109.000
C4	C7	H17	110.221	C5	C6	N8	109.953
C5	C6	H14	109.000	C5	C6	H16	110.221
C6	C5	H11	109.742	C6	C5	H13	108.723
C6	N8	C7	113.029	C6	N8	H9	110.594
C7	C4	H10	109.742	C7	C4	H12	108.723
C7	N8	H9	110.594	N8	C6	H14	111.831
N8	C6	H16	108.621	N8	C7	H15	111.831
N8	C7	H17	108.621	H10	C4	H12	107.401
H11	C5	H13	107.401	H14	C6	H16	107.176
H15	C7	H17	107.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	H	0.368
3	H	0.468
4	C	-0.768
5	C	-0.768
6	C	-0.690
7	C	-0.690
8	N	-0.092
9	H	-0.017
10	H	0.292
11	H	0.292
12	H	0.257
13	H	0.257
14	H	0.497
15	H	0.497
16	H	0.350
17	H	0.350

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

	x	y	z	Total
	0.816	-0.420	0.000	0.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.549	-0.342	0.000
y	-0.342	-36.945	0.000
z	0.000	0.000	-38.384

Traceless
	x	y	z
x	-3.884	-0.342	0.000
y	-0.342	3.021	0.000
z	0.000	0.000	0.863

Polar
3z²-r²	1.725
x²-y²	-4.603
xy	-0.342
xz	0.000
yz	0.000

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

	x	y	z
x	8.687	0.302	0.000
y	0.302	9.564	0.000
z	0.000	0.000	9.956

<r²> (average value of r²) Å²

<r²>	157.255
(<r²>)^1/2	12.540

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-250.278473
Energy at 298.15K	-250.293149
HF Energy	-250.278473
Nuclear repulsion energy	260.080478

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3382	0.76
2	A'	3201	2896	74.69
3	A'	3185	2881	99.77
4	A'	3182	2878	80.18
5	A'	3148	2848	52.86
6	A'	3136	2837	34.35
7	A'	3131	2832	14.06
8	A'	1631	1475	1.32
9	A'	1616	1462	6.05
10	A'	1608	1454	4.30
11	A'	1526	1380	8.78
12	A'	1507	1363	0.82
13	A'	1450	1311	0.64
14	A'	1385	1252	7.79
15	A'	1296	1172	2.08
16	A'	1129	1021	3.09
17	A'	1090	986	10.48
18	A'	974	881	11.16
19	A'	933	844	27.73
20	A'	866	784	3.75
21	A'	823	744	96.79
22	A'	597	540	1.97
23	A'	468	424	1.07
24	A'	408	369	5.48
25	A'	254	229	4.45
26	A"	3198	2893	70.84
27	A"	3177	2874	103.48
28	A"	3143	2843	5.23
29	A"	3129	2831	24.75
30	A"	1628	1472	12.93
31	A"	1614	1460	1.56
32	A"	1600	1447	5.34
33	A"	1506	1362	0.89
34	A"	1495	1353	1.82
35	A"	1469	1328	0.79
36	A"	1402	1268	0.67
37	A"	1315	1190	14.50
38	A"	1225	1108	26.25
39	A"	1208	1093	0.14
40	A"	1130	1022	2.41
41	A"	1027	929	3.55
42	A"	931	842	0.16
43	A"	875	791	0.56
44	A"	490	443	0.65
45	A"	252	228	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37046.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33512.6 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 HF/daug-cc-pVTZ

A	B	C
0.15123	0.14850	0.08520

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.321	0.000
H2	0.563	2.403	0.000
H3	1.697	1.082	0.000
C4	-0.009	0.740	1.258
C5	-0.009	0.740	-1.258
C6	-0.009	-0.787	-1.211
C7	-0.009	-0.787	1.211
N8	-0.596	-1.334	0.000
H9	-1.583	-1.184	0.000
H10	0.510	1.084	2.147
H11	0.510	1.084	-2.147
H12	-1.035	1.095	1.335
H13	-1.035	1.095	-1.335
H14	1.014	-1.148	-1.276
H15	1.014	-1.148	1.276
H16	-0.538	-1.195	-2.064
H17	-0.538	-1.195	2.064

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0845	1.0877	1.5284	1.5284	2.5159	2.5159	2.9275	3.3467	2.1634	2.1634	2.1507	2.1507	2.8052	2.8052	3.4598	3.4598
H2	1.0845		1.7416	2.1621	2.1621	3.4604	3.4604	3.9131	4.1799	2.5200	2.5200	2.4588	2.4588	3.8005	3.8005	4.2917	4.2917
H3	1.0877	1.7416		2.1473	2.1473	2.8057	2.8057	3.3310	3.9864	2.4533	2.4533	3.0408	3.0408	2.6585	2.6585	3.7997	3.7997
C4	1.5284	2.1621	2.1473		2.5153	2.9031	1.5286	2.4959	2.7856	1.0855	3.4608	1.0879	2.8103	3.3216	2.1479	3.8806	2.1621
C5	1.5284	2.1621	2.1473	2.5153		1.5286	2.9031	2.4959	2.7856	3.4608	1.0855	2.8103	1.0879	2.1479	3.3216	2.1621	3.8806
C6	2.5159	3.4604	2.8057	2.9031	1.5286		2.4218	1.4524	2.0247	3.8790	2.1562	3.3281	2.1475	1.0867	2.7133	1.0832	3.3424
C7	2.5159	3.4604	2.8057	1.5286	2.9031	2.4218		1.4524	2.0247	2.1562	3.8790	2.1475	3.3281	2.7133	1.0867	3.3424	1.0832
N8	2.9275	3.9131	3.3310	2.4959	2.4959	1.4524	1.4524		0.9982	3.4177	3.4177	2.8064	2.8064	2.0627	2.0627	2.0698	2.0698
H9	3.3467	4.1799	3.9864	2.7856	2.7856	2.0247	2.0247	0.9982		3.7592	3.7592	2.6973	2.6973	2.8935	2.8935	2.3138	2.3138
H10	2.1634	2.5200	2.4533	1.0855	3.4608	3.8790	2.1562	3.4177	3.7592		4.2934	1.7451	3.8087	4.1176	2.4487	4.9014	2.5097
H11	2.1634	2.5200	2.4533	3.4608	1.0855	2.1562	3.8790	3.4177	3.7592	4.2934		3.8087	1.7451	2.4487	4.1176	2.5097	4.9014
H12	2.1507	2.4588	3.0408	1.0879	2.8103	3.3281	2.1475	2.8064	2.6973	1.7451	3.8087		2.6693	4.0057	3.0385	4.1284	2.4543
H13	2.1507	2.4588	3.0408	2.8103	1.0879	2.1475	3.3281	2.8064	2.6973	3.8087	1.7451	2.6693		3.0385	4.0057	2.4543	4.1284
H14	2.8052	3.8005	2.6585	3.3216	2.1479	1.0867	2.7133	2.0627	2.8935	4.1176	2.4487	4.0057	3.0385		2.5524	1.7407	3.6834
H15	2.8052	3.8005	2.6585	2.1479	3.3216	2.7133	1.0867	2.0627	2.8935	2.4487	4.1176	3.0385	4.0057	2.5524		3.6834	1.7407
H16	3.4598	4.2917	3.7997	3.8806	2.1621	1.0832	3.3424	2.0698	2.3138	4.9014	2.5097	4.1284	2.4543	1.7407	3.6834		4.1285
H17	3.4598	4.2917	3.7997	2.1621	3.8806	3.3424	1.0832	2.0698	2.3138	2.5097	4.9014	2.4543	4.1284	3.6834	1.7407	4.1285

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.775	C1	C4	H10	110.575
C1	C4	H12	109.426	C1	C5	C6	110.775
C1	C5	H11	110.575	C1	C5	H13	109.426
H2	C1	H3	106.608	H2	C1	C4	110.526
H2	C1	C5	110.526	H3	C1	C4	109.169
H3	C1	C5	109.169	C4	C1	C5	110.738
C4	C7	N8	113.688	C4	C7	H15	109.266
C4	C7	H17	110.594	C5	C6	N8	113.688
C5	C6	H14	109.266	C5	C6	H16	110.594
C6	C5	H11	109.987	C6	C5	H13	109.160
C6	N8	C7	112.963	C6	N8	H9	110.038
C7	C4	H10	109.987	C7	C4	H12	109.160
C7	N8	H9	110.038	N8	C6	H14	107.787
N8	C6	H16	108.552	N8	C7	H15	107.787
N8	C7	H17	108.552	H10	C4	H12	106.825
H11	C5	H13	106.825	H14	C6	H16	106.682
H15	C7	H17	106.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.619
2	H	0.354
3	H	0.429
4	C	-0.688
5	C	-0.688
6	C	-0.558
7	C	-0.558
8	N	-0.346
9	H	-0.236
10	H	0.303
11	H	0.303
12	H	0.298
13	H	0.298
14	H	0.402
15	H	0.402
16	H	0.453
17	H	0.453

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

	x	y	z	Total
	-0.244	1.200	0.000	1.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.198	-0.345	0.000
y	-0.345	-44.024	0.000
z	0.000	0.000	-38.285

Traceless
	x	y	z
x	3.956	-0.345	0.000
y	-0.345	-6.282	0.000
z	0.000	0.000	2.326

Polar
3z²-r²	4.652
x²-y²	6.826
xy	-0.345
xz	0.000
yz	0.000

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

	x	y	z
x	8.652	0.330	0.000
y	0.330	9.448	0.000
z	0.000	0.000	9.947

<r²> (average value of r²) Å²

<r²>	157.474
(<r²>)^1/2	12.549

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)