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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-251.854004
Energy at 298.15K	-251.868418
HF Energy	-251.854004
Nuclear repulsion energy	259.186212

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3430	0.45
2	A'	3120	2972	77.32
3	A'	3111	2963	7.16
4	A'	3105	2958	61.58
5	A'	3064	2919	20.55
6	A'	3040	2896	36.79
7	A'	2932	2793	169.31
8	A'	1521	1448	2.68
9	A'	1506	1434	9.56
10	A'	1494	1424	8.87
11	A'	1435	1367	3.35
12	A'	1389	1324	0.38
13	A'	1328	1265	0.96
14	A'	1296	1234	2.79
15	A'	1175	1119	5.39
16	A'	1074	1024	2.13
17	A'	1064	1014	11.51
18	A'	923	879	2.62
19	A'	883	841	15.10
20	A'	836	796	0.37
21	A'	774	737	90.89
22	A'	550	524	23.95
23	A'	439	418	8.66
24	A'	403	384	1.33
25	A'	249	238	1.95
26	A"	3115	2968	12.52
27	A"	3109	2962	87.02
28	A"	3064	2919	36.51
29	A"	2929	2790	34.35
30	A"	1508	1437	0.43
31	A"	1494	1424	2.59
32	A"	1484	1414	8.99
33	A"	1390	1324	1.01
34	A"	1373	1308	28.51
35	A"	1356	1292	3.57
36	A"	1303	1241	3.12
37	A"	1211	1154	8.81
38	A"	1178	1122	4.33
39	A"	1168	1112	9.97
40	A"	1081	1030	1.69
41	A"	988	941	0.87
42	A"	895	853	0.45
43	A"	828	788	0.41
44	A"	455	433	0.82
45	A"	245	233	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35242.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33571.9 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 wB97X-D/cc-pVDZ

A	B	C
0.15133	0.14831	0.08483

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.330	0.000
H2	0.559	2.423	0.000
H3	1.705	1.083	0.000
C4	-0.016	0.750	1.261
C5	-0.016	0.750	-1.261
C6	-0.016	-0.778	-1.213
C7	-0.016	-0.778	1.213
N8	-0.686	-1.234	0.000
H9	-0.775	-2.244	0.000
H10	0.513	1.093	2.157
H11	0.513	1.093	-2.157
H12	-1.053	1.097	1.335
H13	-1.053	1.097	-1.335
H14	1.031	-1.136	-1.269
H15	1.031	-1.136	1.269
H16	-0.548	-1.184	-2.080
H17	-0.548	-1.184	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0955	1.0991	1.5328	1.5328	2.5172	2.5172	2.8835	3.8407	2.1737	2.1737	2.1638	2.1638	2.8012	2.8012	3.4696	3.4696
H2	1.0955		1.7624	2.1727	2.1727	3.4709	3.4709	3.8629	4.8530	2.5348	2.5348	2.4779	2.4779	3.8073	3.8073	4.3076	4.3076
H3	1.0991	1.7624		2.1594	2.1594	2.8102	2.8102	3.3296	4.1491	2.4645	2.4645	3.0642	3.0642	2.6436	2.6436	3.8129	3.8129
C4	1.5328	2.1727	2.1594		2.5227	2.9081	1.5285	2.4444	3.3355	1.0958	3.4765	1.0966	2.8173	3.3247	2.1566	3.8966	2.1657
C5	1.5328	2.1727	2.1594	2.5227		1.5285	2.9081	2.4444	3.3355	3.4765	1.0958	2.8173	1.0966	2.1566	3.3247	2.1657	3.8966
C6	2.5172	3.4709	2.8102	2.9081	1.5285		2.4262	1.4590	2.0481	3.8911	2.1615	3.3293	2.1465	1.1077	2.7175	1.0947	3.3600
C7	2.5172	3.4709	2.8102	1.5285	2.9081	2.4262		1.4590	2.0481	2.1615	3.8911	2.1465	3.3293	2.7175	1.1077	3.3600	1.0947
N8	2.8835	3.8629	3.3296	2.4444	2.4444	1.4590	1.4590		1.0134	3.3922	3.3922	2.7111	2.7111	2.1375	2.1375	2.0849	2.0849
H9	3.8407	4.8530	4.1491	3.3355	3.3355	2.0481	2.0481	1.0134		4.1766	4.1766	3.6081	3.6081	2.4694	2.4694	2.3452	2.3452
H10	2.1737	2.5348	2.4645	1.0958	3.4765	3.8911	2.1615	3.3922	4.1766		4.3148	1.7696	3.8276	4.1200	2.4543	4.9255	2.5127
H11	2.1737	2.5348	2.4645	3.4765	1.0958	2.1615	3.8911	3.3922	4.1766	4.3148		3.8276	1.7696	2.4543	4.1200	2.5127	4.9255
H12	2.1638	2.4779	3.0642	1.0966	2.8173	3.3293	2.1465	2.7111	3.6081	1.7696	3.8276		2.6697	4.0137	3.0552	4.1371	2.4519
H13	2.1638	2.4779	3.0642	2.8173	1.0966	2.1465	3.3293	2.7111	3.6081	3.8276	1.7696	2.6697		3.0552	4.0137	2.4519	4.1371
H14	2.8012	3.8073	2.6436	3.3247	2.1566	1.1077	2.7175	2.1375	2.4694	4.1200	2.4543	4.0137	3.0552		2.5380	1.7755	3.7025
H15	2.8012	3.8073	2.6436	2.1566	3.3247	2.7175	1.1077	2.1375	2.4694	2.4543	4.1200	3.0552	4.0137	2.5380		3.7025	1.7755
H16	3.4696	4.3076	3.8129	3.8966	2.1657	1.0947	3.3600	2.0849	2.3452	4.9255	2.5127	4.1371	2.4519	1.7755	3.7025		4.1594
H17	3.4696	4.3076	3.8129	2.1657	3.8966	3.3600	1.0947	2.0849	2.3452	2.5127	4.9255	2.4519	4.1371	3.7025	1.7755	4.1594

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.626	C1	C4	H10	110.475
C1	C4	H12	109.647	C1	C5	C6	110.626
C1	C5	H11	110.475	C1	C5	H13	109.647
H2	C1	H3	106.851	H2	C1	C4	110.412
H2	C1	C5	110.412	H3	C1	C4	109.156
H3	C1	C5	109.156	C4	C1	C5	110.758
C4	C7	N8	109.786	C4	C7	H15	108.730
C4	C7	H17	110.194	C5	C6	N8	109.786
C5	C6	H14	108.730	C5	C6	H16	110.194
C6	C5	H11	109.802	C6	C5	H13	108.584
C6	N8	C7	112.496	C6	N8	H9	110.569
C7	C4	H10	109.802	C7	C4	H12	108.584
C7	N8	H9	110.569	N8	C6	H14	112.045
N8	C6	H16	108.616	N8	C7	H15	112.045
N8	C7	H17	108.616	H10	C4	H12	107.637
H11	C5	H13	107.637	H14	C6	H16	107.440
H15	C7	H17	107.440

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	H	0.149
3	H	0.149
4	C	-0.250
5	C	-0.250
6	C	-0.280
7	C	-0.280
8	N	-0.404
9	H	0.290
10	H	0.146
11	H	0.146
12	H	0.162
13	H	0.162
14	H	0.126
15	H	0.126
16	H	0.144
17	H	0.144

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

	x	y	z	Total
	0.831	-0.448	0.000	0.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.937	-0.193	0.000
y	-0.193	-36.510	0.000
z	0.000	0.000	-37.996

Traceless
	x	y	z
x	-4.683	-0.193	0.000
y	-0.193	3.457	0.000
z	0.000	0.000	1.227

Polar
3z²-r²	2.454
x²-y²	-5.427
xy	-0.193
xz	0.000
yz	0.000

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

	x	y	z
x	9.052	0.239	0.000
y	0.239	9.589	0.000
z	0.000	0.000	10.032

<r²> (average value of r²) Å²

<r²>	158.087
(<r²>)^1/2	12.573

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-251.853169
Energy at 298.15K	-251.867537
HF Energy	-251.853169
Nuclear repulsion energy	258.743508

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3397	0.19
2	A'	3116	2969	54.67
3	A'	3106	2958	53.86
4	A'	3100	2953	53.13
5	A'	3046	2902	91.77
6	A'	3042	2898	11.67
7	A'	3040	2896	19.65
8	A'	1513	1442	2.82
9	A'	1499	1428	12.87
10	A'	1494	1423	5.34
11	A'	1409	1342	5.75
12	A'	1389	1323	2.32
13	A'	1350	1286	0.20
14	A'	1291	1229	6.85
15	A'	1197	1140	1.85
16	A'	1063	1012	2.72
17	A'	1027	979	8.27
18	A'	927	883	2.64
19	A'	876	834	39.67
20	A'	830	791	0.80
21	A'	762	726	119.17
22	A'	559	533	3.36
23	A'	443	422	1.10
24	A'	392	373	7.50
25	A'	246	234	5.55
26	A"	3115	2967	42.83
27	A"	3099	2952	71.43
28	A"	3044	2900	1.29
29	A"	3039	2895	52.13
30	A"	1505	1434	7.25
31	A"	1494	1423	7.44
32	A"	1484	1414	8.12
33	A"	1389	1324	0.54
34	A"	1377	1312	1.49
35	A"	1353	1289	0.90
36	A"	1305	1243	0.76
37	A"	1239	1180	17.34
38	A"	1158	1103	15.84
39	A"	1132	1079	0.49
40	A"	1080	1029	2.42
41	A"	960	915	4.75
42	A"	888	846	0.10
43	A"	815	776	0.11
44	A"	460	438	1.06
45	A"	232	221	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35224.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33555.0 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 wB97X-D/cc-pVDZ

A	B	C
0.15024	0.14685	0.08460

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	1.325	0.000
H2	0.577	2.419	0.000
H3	1.711	1.073	0.000
C4	-0.008	0.744	1.261
C5	-0.008	0.744	-1.261
C6	-0.008	-0.789	-1.213
C7	-0.008	-0.789	1.213
N8	-0.609	-1.345	0.000
H9	-1.607	-1.145	0.000
H10	0.512	1.092	2.162
H11	0.512	1.092	-2.162
H12	-1.045	1.100	1.334
H13	-1.045	1.100	-1.334
H14	1.028	-1.153	-1.259
H15	1.028	-1.153	1.259
H16	-0.528	-1.208	-2.081
H17	-0.528	-1.208	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	1.5329	1.5329	2.5230	2.5230	2.9488	3.3400	2.1779	2.1779	2.1623	2.1623	2.8068	2.8068	3.4810	3.4810
H2	1.0957		1.7601	2.1769	2.1769	3.4797	3.4797	3.9468	4.1798	2.5372	2.5372	2.4803	2.4803	3.8145	3.8145	4.3255	4.3255
H3	1.0992	1.7601		2.1572	2.1572	2.8100	2.8100	3.3514	3.9909	2.4721	2.4721	3.0625	3.0625	2.6475	2.6475	3.8143	3.8143
C4	1.5329	2.1769	2.1572		2.5223	2.9111	1.5339	2.5132	2.7775	1.0964	3.4794	1.0993	2.8178	3.3203	2.1614	3.9054	2.1803
C5	1.5329	2.1769	2.1572	2.5223		1.5339	2.9111	2.5132	2.7775	3.4794	1.0964	2.8178	1.0993	2.1614	3.3203	2.1803	3.9054
C6	2.5230	3.4797	2.8100	2.9111	1.5339		2.4269	1.4639	2.0383	3.8988	2.1700	3.3373	2.1588	1.0988	2.7055	1.0949	3.3616
C7	2.5230	3.4797	2.8100	1.5339	2.9111	2.4269		1.4639	2.0383	2.1700	3.8988	2.1588	3.3373	2.7055	1.0988	3.3616	1.0949
N8	2.9488	3.9468	3.3514	2.5132	2.5132	1.4639	1.4639		1.0172	3.4452	3.4452	2.8196	2.8196	2.0743	2.0743	2.0872	2.0872
H9	3.3400	4.1798	3.9909	2.7775	2.7775	2.0383	2.0383	1.0172		3.7636	3.7636	2.6714	2.6714	2.9199	2.9199	2.3449	2.3449
H10	2.1779	2.5372	2.4721	1.0964	3.4794	3.8988	2.1700	3.4452	3.7636		4.3231	1.7631	3.8270	4.1243	2.4743	4.9369	2.5258
H11	2.1779	2.5372	2.4721	3.4794	1.0964	2.1700	3.8988	3.4452	3.7636	4.3231		3.8270	1.7631	2.4743	4.1243	2.5258	4.9369
H12	2.1623	2.4803	3.0625	1.0993	2.8178	3.3373	2.1588	2.8196	2.6714	1.7631	3.8270		2.6688	4.0128	3.0628	4.1548	2.4807
H13	2.1623	2.4803	3.0625	2.8178	1.0993	2.1588	3.3373	2.8196	2.6714	3.8270	1.7631	2.6688		3.0628	4.0128	2.4807	4.1548
H14	2.8068	3.8145	2.6475	3.3203	2.1614	1.0988	2.7055	2.0743	2.9199	4.1243	2.4743	4.0128	3.0628		2.5186	1.7603	3.6853
H15	2.8068	3.8145	2.6475	2.1614	3.3203	2.7055	1.0988	2.0743	2.9199	2.4743	4.1243	3.0628	4.0128	2.5186		3.6853	1.7603
H16	3.4810	4.3255	3.8143	3.9054	2.1803	1.0949	3.3616	2.0872	2.3449	4.9369	2.5258	4.1548	2.4807	1.7603	3.6853		4.1623
H17	3.4810	4.3255	3.8143	2.1803	3.9054	3.3616	1.0949	2.0872	2.3449	2.5258	4.9369	2.4807	4.1548	3.6853	1.7603	4.1623

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.705	C1	C4	H10	110.761
C1	C4	H12	109.362	C1	C5	C6	110.705
C1	C5	H11	110.761	C1	C5	H13	109.362
H2	C1	H3	106.628	H2	C1	C4	110.720
H2	C1	C5	110.720	H3	C1	C4	108.972
H3	C1	C5	108.972	C4	C1	C5	110.712
C4	C7	N8	113.911	C4	C7	H15	109.251
C4	C7	H17	110.969	C5	C6	N8	113.911
C5	C6	H14	109.251	C5	C6	H16	110.969
C6	C5	H11	110.064	C6	C5	H13	109.022
C6	N8	C7	111.974	C6	N8	H9	109.149
C7	C4	H10	110.064	C7	C4	H12	109.022
C7	N8	H9	109.149	N8	C6	H14	107.219
N8	C6	H16	108.454	N8	C7	H15	107.219
N8	C7	H17	108.454	H10	C4	H12	106.832
H11	C5	H13	106.832	H14	C6	H16	106.728
H15	C7	H17	106.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	H	0.149
3	H	0.151
4	C	-0.296
5	C	-0.296
6	C	-0.235
7	C	-0.235
8	N	-0.454
9	H	0.301
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.150
15	H	0.150
16	H	0.148
17	H	0.148

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

	x	y	z	Total
	-0.241	1.317	0.000	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.092	-0.349	0.000
y	-0.349	-44.293	0.000
z	0.000	0.000	-37.904

Traceless
	x	y	z
x	4.006	-0.349	0.000
y	-0.349	-6.795	0.000
z	0.000	0.000	2.789

Polar
3z²-r²	5.578
x²-y²	7.201
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	8.855	0.295	0.000
y	0.295	9.583	0.000
z	0.000	0.000	10.024

<r²> (average value of r²) Å²

<r²>	158.559
(<r²>)^1/2	12.592

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)