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/aug-cc-pVTZ

	hartrees
Energy at 0K	-250.279871
Energy at 298.15K	-250.294614
Nuclear repulsion energy	260.383695

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3431	0.96
2	A'	3200	2913	115.03
3	A'	3195	2909	18.52
4	A'	3184	2898	94.99
5	A'	3154	2871	11.28
6	A'	3135	2854	30.82
7	A'	3058	2784	152.75
8	A'	1641	1494	2.08
9	A'	1620	1475	5.12
10	A'	1607	1463	4.91
11	A'	1556	1417	4.72
12	A'	1509	1373	0.11
13	A'	1422	1295	2.08
14	A'	1390	1266	3.82
15	A'	1276	1161	5.65
16	A'	1149	1046	12.74
17	A'	1119	1019	1.00
18	A'	965	879	4.06
19	A'	940	856	13.82
20	A'	868	791	1.28
21	A'	835	760	71.19
22	A'	585	533	22.74
23	A'	463	422	6.91
24	A'	421	383	1.54
25	A'	257	234	1.85
26	A"	3194	2908	76.39
27	A"	3189	2903	74.26
28	A"	3155	2872	32.29
29	A"	3051	2778	23.71
30	A"	1635	1488	2.88
31	A"	1615	1470	2.19
32	A"	1600	1456	4.16
33	A"	1507	1372	1.43
34	A"	1489	1355	24.16
35	A"	1471	1340	11.18
36	A"	1398	1273	1.62
37	A"	1280	1165	6.65
38	A"	1265	1151	3.49
39	A"	1235	1124	18.50
40	A"	1130	1029	1.53
41	A"	1056	961	0.74
42	A"	935	851	0.01
43	A"	887	807	0.78
44	A"	483	439	0.88
45	A"	263	239	0.27

Unscaled Zero Point Vibrational Energy (zpe) 37076.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33754.2 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/aug-cc-pVTZ

A	B	C
0.15235	0.14954	0.08522

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.626	1.329	0.000
H2	0.544	2.411	0.000
H3	1.689	1.098	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	0.510	1.085	2.144
H11	0.510	1.085	-2.144
H12	-1.042	1.092	1.337
H13	-1.042	1.092	-1.337
H14	1.016	-1.134	-1.274
H15	1.016	-1.134	1.274
H16	-0.548	-1.177	-2.065
H17	-0.548	-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		1.0845	1.0877	1.5280	1.5280	2.5120	2.5120	2.8730	3.8145	2.1612	2.1612	2.1511	2.1511	2.8010	2.8010	3.4530	3.4530
H2	1.0845		1.7420	2.1601	2.1601	3.4546	3.4546	3.8419	4.8155	2.5211	2.5211	2.4580	2.4580	3.7966	3.7966	4.2811	4.2811
H3	1.0877	1.7420		2.1478	2.1478	2.8077	2.8077	3.3182	4.1260	2.4471	2.4471	3.0407	3.0407	2.6569	2.6569	3.7999	3.7999
C4	1.5280	2.1601	2.1478		2.5158	2.8999	1.5233	2.4357	3.3113	1.0849	3.4592	1.0854	2.8120	3.3189	2.1454	3.8759	2.1525
C5	1.5280	2.1601	2.1478	2.5158		1.5233	2.8999	2.4357	3.3113	3.4592	1.0849	2.8120	1.0854	2.1454	3.3189	2.1525	3.8759
C6	2.5120	3.4546	2.8077	2.8999	1.5233		2.4204	1.4506	2.0283	3.8721	2.1479	3.3217	2.1353	1.0944	2.7141	1.0831	3.3419
C7	2.5120	3.4546	2.8077	1.5233	2.8999	2.4204		1.4506	2.0283	2.1479	3.8721	2.1353	3.3217	2.7141	1.0944	3.3419	1.0831
N8	2.8730	3.8419	3.3182	2.4357	2.4357	1.4506	1.4506		0.9961	3.3721	3.3721	2.7083	2.7083	2.1175	2.1175	2.0693	2.0693
H9	3.8145	4.8155	4.1260	3.3113	3.3113	2.0283	2.0283	0.9961		4.1429	4.1429	3.5893	3.5893	2.4401	2.4401	2.3252	2.3252
H10	2.1612	2.5211	2.4471	1.0849	3.4592	3.8721	2.1479	3.3721	4.1429		4.2884	1.7489	3.8117	4.1072	2.4371	4.8940	2.4984
H11	2.1612	2.5211	2.4471	3.4592	1.0849	2.1479	3.8721	3.3721	4.1429	4.2884		3.8117	1.7489	2.4371	4.1072	2.4984	4.8940
H12	2.1511	2.4580	3.0407	1.0854	2.8120	3.3217	2.1353	2.7083	3.5893	1.7489	3.8117		2.6748	4.0018	3.0327	4.1195	2.4341
H13	2.1511	2.4580	3.0407	2.8120	1.0854	2.1353	3.3217	2.7083	3.5893	3.8117	1.7489	2.6748		3.0327	4.0018	2.4341	4.1195
H14	2.8010	3.7966	2.6569	3.3189	2.1454	1.0944	2.7141	2.1175	2.4401	4.1072	2.4371	4.0018	3.0327		2.5486	1.7522	3.6871
H15	2.8010	3.7966	2.6569	2.1454	3.3189	2.7141	1.0944	2.1175	2.4401	2.4371	4.1072	3.0327	4.0018	2.5486		3.6871	1.7522
H16	3.4530	4.2811	3.7999	3.8759	2.1525	1.0831	3.3419	2.0693	2.3252	4.8940	2.4984	4.1195	2.4341	1.7522	3.6871		4.1295
H17	3.4530	4.2811	3.7999	2.1525	3.8759	3.3419	1.0831	2.0693	2.3252	2.4984	4.8940	2.4341	4.1195	3.6871	1.7522	4.1295

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.827	C1	C4	H10	110.464
C1	C4	H12	109.629	C1	C5	C6	110.827
C1	C5	H11	110.464	C1	C5	H13	109.629
H2	C1	H3	106.633	H2	C1	C4	110.403
H2	C1	C5	110.403	H3	C1	C4	109.239
H3	C1	C5	109.239	C4	C1	C5	110.820
C4	C7	N8	109.954	C4	C7	H15	108.988
C4	C7	H17	110.208	C5	C6	N8	109.954
C5	C6	H14	108.988	C5	C6	H16	110.208
C6	C5	H11	109.736	C6	C5	H13	108.719
C6	N8	C7	113.078	C6	N8	H9	110.612
C7	C4	H10	109.736	C7	C4	H12	108.719
C7	N8	H9	110.612	N8	C6	H14	111.852
N8	C6	H16	108.640	N8	C7	H15	111.852
N8	C7	H17	108.640	H10	C4	H12	107.383
H11	C5	H13	107.383	H14	C6	H16	107.159
H15	C7	H17	107.159

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.438
2	H	0.282
3	H	0.217
4	C	-0.522
5	C	-0.522
6	C	-0.356
7	C	-0.356
8	N	-0.453
9	H	-0.034
10	H	0.330
11	H	0.330
12	H	0.205
13	H	0.205
14	H	0.194
15	H	0.194
16	H	0.363
17	H	0.363

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

	x	y	z	Total
	0.813	-0.421	0.000	0.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.545	-0.337	0.000
y	-0.337	-36.947	0.000
z	0.000	0.000	-38.384

Traceless
	x	y	z
x	-3.880	-0.337	0.000
y	-0.337	3.018	0.000
z	0.000	0.000	0.863

Polar
3z²-r²	1.725
x²-y²	-4.599
xy	-0.337
xz	0.000
yz	0.000

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

	x	y	z
x	8.684	0.302	0.000
y	0.302	9.562	0.000
z	0.000	0.000	9.954

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-250.278328
Energy at 298.15K	-250.293037
Nuclear repulsion energy	260.076794

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3404	0.75
2	A'	3201	2914	74.05
3	A'	3185	2900	100.26
4	A'	3182	2897	80.62
5	A'	3148	2866	52.67
6	A'	3136	2855	34.63
7	A'	3131	2850	13.82
8	A'	1631	1485	1.31
9	A'	1616	1471	6.05
10	A'	1608	1464	4.30
11	A'	1526	1389	8.81
12	A'	1507	1372	0.82
13	A'	1450	1320	0.64
14	A'	1385	1261	7.79
15	A'	1296	1180	2.07
16	A'	1129	1028	3.08
17	A'	1090	992	10.47
18	A'	974	887	11.21
19	A'	933	849	27.68
20	A'	866	789	3.68
21	A'	823	749	96.85
22	A'	597	544	1.98
23	A'	468	426	1.07
24	A'	408	371	5.51
25	A'	254	231	4.45
26	A"	3198	2912	71.27
27	A"	3177	2892	103.42
28	A"	3143	2861	5.15
29	A"	3129	2849	24.52
30	A"	1628	1482	12.86
31	A"	1613	1469	1.61
32	A"	1600	1457	5.34
33	A"	1506	1371	0.88
34	A"	1496	1362	1.83
35	A"	1469	1337	0.79
36	A"	1402	1276	0.66
37	A"	1315	1197	14.42
38	A"	1225	1115	26.30
39	A"	1209	1100	0.15
40	A"	1130	1029	2.43
41	A"	1028	935	3.55
42	A"	931	847	0.16
43	A"	874	796	0.56
44	A"	489	446	0.65
45	A"	252	230	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37046.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33727.5 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 HF/aug-cc-pVTZ

A	B	C
0.15122	0.14850	0.08520

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.321	0.000
H2	0.562	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	-1.183	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	-0.537	-1.195	-2.064
H17	-0.537	-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	2.9276	3.3462	2.1634	2.1634	2.1509	2.1509	2.8053	2.8053	3.4598	3.4598
H2	1.0845		1.7416	2.1620	2.1620	3.4604	3.4604	3.9129	4.1790	2.5201	2.5201	2.4587	2.4587	3.8008	3.8008	4.2916	4.2916
H3	1.0877	1.7416		2.1473	2.1473	2.8062	2.8062	3.3317	3.9866	2.4530	2.4530	3.0410	3.0410	2.6591	2.6591	3.8001	3.8001
C4	1.5284	2.1620	2.1473		2.5154	2.9031	1.5285	2.4960	2.7853	1.0855	3.4609	1.0880	2.8110	3.3214	2.1480	3.8807	2.1620
C5	1.5284	2.1620	2.1473	2.5154		1.5285	2.9031	2.4960	2.7853	3.4609	1.0855	2.8110	1.0880	2.1480	3.3214	2.1620	3.8807
C6	2.5159	3.4604	2.8062	2.9031	1.5285		2.4217	1.4525	2.0248	3.8789	2.1562	3.3285	2.1474	1.0867	2.7129	1.0832	3.3425
C7	2.5159	3.4604	2.8062	1.5285	2.9031	2.4217		1.4525	2.0248	2.1562	3.8789	2.1474	3.3285	2.7129	1.0867	3.3425	1.0832
N8	2.9276	3.9129	3.3317	2.4960	2.4960	1.4525	1.4525		0.9982	3.4178	3.4178	2.8065	2.8065	2.0626	2.0626	2.0699	2.0699
H9	3.3462	4.1790	3.9866	2.7853	2.7853	2.0248	2.0248	0.9982		3.7590	3.7590	2.6970	2.6970	2.8934	2.8934	2.3142	2.3142
H10	2.1634	2.5201	2.4530	1.0855	3.4609	3.8789	2.1562	3.4178	3.7590		4.2933	1.7451	3.8094	4.1172	2.4489	4.9015	2.5096
H11	2.1634	2.5201	2.4530	3.4609	1.0855	2.1562	3.8789	3.4178	3.7590	4.2933		3.8094	1.7451	2.4489	4.1172	2.5096	4.9015
H12	2.1509	2.4587	3.0410	1.0880	2.8110	3.3285	2.1474	2.8065	2.6970	1.7451	3.8094		2.6707	4.0059	3.0386	4.1291	2.4542
H13	2.1509	2.4587	3.0410	2.8110	1.0880	2.1474	3.3285	2.8065	2.6970	3.8094	1.7451	2.6707		3.0386	4.0059	2.4542	4.1291
H14	2.8053	3.8008	2.6591	3.3214	2.1480	1.0867	2.7129	2.0626	2.8934	4.1172	2.4489	4.0059	3.0386		2.5514	1.7406	3.6829
H15	2.8053	3.8008	2.6591	2.1480	3.3214	2.7129	1.0867	2.0626	2.8934	2.4489	4.1172	3.0386	4.0059	2.5514		3.6829	1.7406
H16	3.4598	4.2916	3.8001	3.8807	2.1620	1.0832	3.3425	2.0699	2.3142	4.9015	2.5096	4.1291	2.4542	1.7406	3.6829		4.1288
H17	3.4598	4.2916	3.8001	2.1620	3.8807	3.3425	1.0832	2.0699	2.3142	2.5096	4.9015	2.4542	4.1291	3.6829	1.7406	4.1288

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.779	C1	C4	H10	110.571
C1	C4	H12	109.437	C1	C5	C6	110.779
C1	C5	H11	110.571	C1	C5	H13	109.437
H2	C1	H3	106.602	H2	C1	C4	110.519
H2	C1	C5	110.519	H3	C1	C4	109.172
H3	C1	C5	109.172	C4	C1	C5	110.751
C4	C7	N8	113.685	C4	C7	H15	109.280
C4	C7	H17	110.593	C5	C6	N8	113.685
C5	C6	H14	109.280	C5	C6	H16	110.593
C6	C5	H11	109.988	C6	C5	H13	109.159
C6	N8	C7	112.949	C6	N8	H9	110.036
C7	C4	H10	109.988	C7	C4	H12	109.159
C7	N8	H9	110.036	N8	C6	H14	107.776
N8	C6	H16	108.561	N8	C7	H15	107.776
N8	C7	H17	108.561	H10	C4	H12	106.814
H11	C5	H13	106.814	H14	C6	H16	106.675
H15	C7	H17	106.675

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.414
2	H	0.292
3	H	0.188
4	C	-0.486
5	C	-0.486
6	C	-0.386
7	C	-0.386
8	N	-0.455
9	H	-0.040
10	H	0.329
11	H	0.329
12	H	0.185
13	H	0.185
14	H	0.227
15	H	0.227
16	H	0.345
17	H	0.345

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

	x	y	z	Total
	-0.243	1.200	0.000	1.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.199	-0.349	0.000
y	-0.349	-44.023	0.000
z	0.000	0.000	-38.284

Traceless
	x	y	z
x	3.954	-0.349	0.000
y	-0.349	-6.281	0.000
z	0.000	0.000	2.327

Polar
3z²-r²	4.654
x²-y²	6.824
xy	-0.349
xz	0.000
yz	0.000

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

	x	y	z
x	8.650	0.330	0.000
y	0.330	9.444	0.000
z	0.000	0.000	9.946

<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: HF/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)