CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	NH equatorial	¹A^'
1	2	yes	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-251.869952
Energy at 298.15K	-251.884319
Nuclear repulsion energy	259.597963

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3422	0.47
2	A'	3120	2969	71.85
3	A'	3106	2957	7.34
4	A'	3103	2953	59.42
5	A'	3064	2917	18.42
6	A'	3046	2899	34.08
7	A'	2936	2795	166.21
8	A'	1514	1441	2.50
9	A'	1499	1427	9.92
10	A'	1489	1417	9.35
11	A'	1430	1362	3.00
12	A'	1388	1321	0.25
13	A'	1325	1262	1.01
14	A'	1294	1232	3.01
15	A'	1172	1115	5.20
16	A'	1072	1020	2.41
17	A'	1064	1013	11.32
18	A'	922	878	2.91
19	A'	877	835	14.93
20	A'	839	799	0.29
21	A'	767	730	90.48
22	A'	543	517	25.19
23	A'	434	413	8.37
24	A'	396	377	1.39
25	A'	247	235	1.68
26	A"	3115	2965	16.52
27	A"	3105	2955	77.68
28	A"	3065	2917	32.98
29	A"	2932	2790	37.75
30	A"	1504	1431	0.59
31	A"	1492	1420	2.63
32	A"	1478	1407	7.86
33	A"	1390	1323	0.46
34	A"	1370	1304	23.11
35	A"	1353	1288	9.64
36	A"	1302	1240	2.54
37	A"	1203	1145	10.39
38	A"	1176	1119	5.40
39	A"	1165	1109	8.29
40	A"	1081	1029	2.16
41	A"	984	937	1.01
42	A"	899	856	0.51
43	A"	825	785	0.34
44	A"	452	430	0.87
45	A"	248	236	0.38

Unscaled Zero Point Vibrational Energy (zpe) 35191.1 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33494.9 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 mPW1PW91/6-31+G**

A	B	C
0.15176	0.14889	0.08513

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.633	1.326	0.000
H2	0.565	2.419	0.000
H3	1.703	1.078	0.000
C4	-0.015	0.748	1.258
C5	-0.015	0.748	-1.258
C6	-0.015	-0.777	-1.209
C7	-0.015	-0.777	1.209
N8	-0.688	-1.228	0.000
H9	-0.780	-2.236	0.000
H10	0.512	1.090	2.155
H11	0.512	1.090	-2.155
H12	-1.052	1.095	1.333
H13	-1.052	1.095	-1.333
H14	1.032	-1.134	-1.261
H15	1.032	-1.134	1.261
H16	-0.543	-1.186	-2.076
H17	-0.543	-1.186	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0951	1.0985	1.5290	1.5290	2.5106	2.5106	2.8753	3.8320	2.1717	2.1717	2.1607	2.1607	2.7935	2.7935	3.4644	3.4644
H2	1.0951		1.7587	2.1712	2.1712	3.4658	3.4658	3.8563	4.8456	2.5327	2.5327	2.4792	2.4792	3.7994	3.7994	4.3052	4.3052
H3	1.0985	1.7587		2.1551	2.1551	2.8024	2.8024	3.3219	4.1409	2.4628	2.4628	3.0606	3.0606	2.6335	2.6335	3.8051	3.8051
C4	1.5290	2.1712	2.1551		2.5168	2.9005	1.5251	2.4370	3.3273	1.0953	3.4712	1.0961	2.8125	3.3148	2.1537	3.8905	2.1647
C5	1.5290	2.1712	2.1551	2.5168		1.5251	2.9005	2.4370	3.3273	3.4712	1.0953	2.8125	1.0961	2.1537	3.3148	2.1647	3.8905
C6	2.5106	3.4658	2.8024	2.9005	1.5251		2.4186	1.4558	2.0438	3.8839	2.1583	3.3226	2.1430	1.1078	2.7072	1.0942	3.3525
C7	2.5106	3.4658	2.8024	1.5251	2.9005	2.4186		1.4558	2.0438	2.1583	3.8839	2.1430	3.3226	2.7072	1.1078	3.3525	1.0942
N8	2.8753	3.8563	3.3219	2.4370	2.4370	1.4558	1.4558		1.0125	3.3852	3.3852	2.7023	2.7023	2.1354	2.1354	2.0816	2.0816
H9	3.8320	4.8456	4.1409	3.3273	3.3273	2.0438	2.0438	1.0125		4.1688	4.1688	3.5978	3.5978	2.4675	2.4675	2.3385	2.3385
H10	2.1717	2.5327	2.4628	1.0953	3.4712	3.8839	2.1583	3.3852	4.1688		4.3110	1.7670	3.8227	4.1103	2.4533	4.9193	2.5099
H11	2.1717	2.5327	2.4628	3.4712	1.0953	2.1583	3.8839	3.3852	4.1688	4.3110		3.8227	1.7670	2.4533	4.1103	2.5099	4.9193
H12	2.1607	2.4792	3.0606	1.0961	2.8125	3.3226	2.1430	2.7023	3.5978	1.7670	3.8227		2.6655	4.0053	3.0524	4.1330	2.4523
H13	2.1607	2.4792	3.0606	2.8125	1.0961	2.1430	3.3226	2.7023	3.5978	3.8227	1.7670	2.6655		3.0524	4.0053	2.4523	4.1330
H14	2.7935	3.7994	2.6335	3.3148	2.1537	1.1078	2.7072	2.1354	2.4675	4.1103	2.4533	4.0053	3.0524		2.5229	1.7737	3.6907
H15	2.7935	3.7994	2.6335	2.1537	3.3148	2.7072	1.1078	2.1354	2.4675	2.4533	4.1103	3.0524	4.0053	2.5229		3.6907	1.7737
H16	3.4644	4.3052	3.8051	3.8905	2.1647	1.0942	3.3525	2.0816	2.3385	4.9193	2.5099	4.1330	2.4523	1.7737	3.6907		4.1521
H17	3.4644	4.3052	3.8051	2.1647	3.8905	3.3525	1.0942	2.0816	2.3385	2.5099	4.9193	2.4523	4.1330	3.6907	1.7737	4.1521

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.585	C1	C4	H10	110.605
C1	C4	H12	109.694	C1	C5	C6	110.585
C1	C5	H11	110.605	C1	C5	H13	109.694
H2	C1	H3	106.586	H2	C1	C4	110.575
H2	C1	C5	110.575	H3	C1	C4	109.110
H3	C1	C5	109.110	C4	C1	C5	110.774
C4	C7	N8	109.659	C4	C7	H15	108.734
C4	C7	H17	110.396	C5	C6	N8	109.659
C5	C6	H14	108.734	C5	C6	H16	110.396
C6	C5	H11	109.818	C6	C5	H13	108.583
C6	N8	C7	112.341	C6	N8	H9	110.511
C7	C4	H10	109.818	C7	C4	H12	108.583
C7	N8	H9	110.511	N8	C6	H14	112.103
N8	C6	H16	108.606	N8	C7	H15	112.103
N8	C7	H17	108.606	H10	C4	H12	107.481
H11	C5	H13	107.481	H14	C6	H16	107.319
H15	C7	H17	107.319

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	H	0.161
3	H	0.162
4	C	-0.280
5	C	-0.280
6	C	-0.351
7	C	-0.351
8	N	-0.358
9	H	0.296
10	H	0.158
11	H	0.158
12	H	0.175
13	H	0.175
14	H	0.139
15	H	0.139
16	H	0.155
17	H	0.155

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

	x	y	z	Total
	0.777	-0.456	0.000	0.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.862	-0.108	0.000
y	-0.108	-36.503	0.000
z	0.000	0.000	-38.042

Traceless
	x	y	z
x	-4.590	-0.108	0.000
y	-0.108	3.449	0.000
z	0.000	0.000	1.141

Polar
3z²-r²	2.281
x²-y²	-5.359
xy	-0.108
xz	0.000
yz	0.000

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

	x	y	z
x	9.056	0.257	0.000
y	0.257	9.646	0.000
z	0.000	0.000	10.118

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-251.870786
Energy at 298.15K	-251.885085
Nuclear repulsion energy	259.113164

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3391	0.24
2	A'	3112	2962	62.91
3	A'	3104	2954	47.75
4	A'	3096	2947	48.46
5	A'	3046	2900	72.40
6	A'	3044	2897	25.99
7	A'	3042	2895	11.11
8	A'	1507	1435	3.20
9	A'	1491	1419	14.18
10	A'	1488	1416	4.05
11	A'	1403	1335	5.26
12	A'	1388	1321	1.93
13	A'	1348	1283	0.26
14	A'	1288	1226	7.02
15	A'	1193	1135	1.78
16	A'	1061	1010	2.72
17	A'	1026	977	7.77
18	A'	926	882	1.78
19	A'	870	828	40.13
20	A'	832	792	0.21
21	A'	750	714	120.57
22	A'	549	522	3.61
23	A'	436	415	1.15
24	A'	383	365	7.24
25	A'	238	227	6.06
26	A"	3111	2961	36.30
27	A"	3096	2947	72.74
28	A"	3044	2897	0.30
29	A"	3039	2892	54.98
30	A"	1502	1429	8.61
31	A"	1487	1415	6.76
32	A"	1477	1406	6.45
33	A"	1388	1322	0.50
34	A"	1376	1310	1.40
35	A"	1351	1286	1.20
36	A"	1305	1242	0.54
37	A"	1234	1174	17.82
38	A"	1155	1099	16.34
39	A"	1127	1073	0.55
40	A"	1079	1027	2.77
41	A"	954	908	4.91
42	A"	890	847	0.20
43	A"	811	772	0.09
44	A"	456	434	1.05
45	A"	234	223	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35150.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33455.8 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 mPW1PW91/6-31+G**

A	B	C
0.15067	0.14731	0.08484

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.321	0.000
H2	0.579	2.415	0.000
H3	1.709	1.069	0.000
C4	-0.010	0.744	1.258
C5	-0.010	0.744	-1.258
C6	-0.010	-0.787	-1.211
C7	-0.010	-0.787	1.211
N8	-0.601	-1.343	0.000
H9	-1.602	-1.178	0.000
H10	0.510	1.094	2.158
H11	0.510	1.094	-2.158
H12	-1.046	1.101	1.333
H13	-1.046	1.101	-1.333
H14	1.025	-1.150	-1.268
H15	1.025	-1.150	1.268
H16	-0.535	-1.204	-2.075
H17	-0.535	-1.204	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0952	1.0986	1.5295	1.5295	2.5162	2.5162	2.9394	3.3573	2.1739	2.1739	2.1602	2.1602	2.8041	2.8041	3.4734	3.4734
H2	1.0952		1.7578	2.1730	2.1730	3.4729	3.4729	3.9389	4.2026	2.5313	2.5313	2.4780	2.4780	3.8097	3.8097	4.3178	4.3178
H3	1.0986	1.7578		2.1550	2.1550	2.8040	2.8040	3.3397	4.0012	2.4688	2.4688	3.0606	3.0606	2.6452	2.6452	3.8090	3.8090
C4	1.5295	2.1730	2.1550		2.5169	2.9050	1.5313	2.5080	2.7949	1.0963	3.4735	1.0986	2.8134	3.3226	2.1584	3.8967	2.1766
C5	1.5295	2.1730	2.1550	2.5169		1.5313	2.9050	2.5080	2.7949	3.4735	1.0963	2.8134	1.0986	2.1584	3.3226	2.1766	3.8967
C6	2.5162	3.4729	2.8040	2.9050	1.5313		2.4213	1.4577	2.0380	3.8927	2.1686	3.3327	2.1571	1.0986	2.7103	1.0945	3.3538
C7	2.5162	3.4729	2.8040	1.5313	2.9050	2.4213		1.4577	2.0380	2.1686	3.8927	2.1571	3.3327	2.7103	1.0986	3.3538	1.0945
N8	2.9394	3.9389	3.3397	2.5080	2.5080	1.4577	1.4577		1.0150	3.4395	3.4395	2.8199	2.8199	2.0708	2.0708	2.0810	2.0810
H9	3.3573	4.2026	4.0012	2.7949	2.7949	2.0380	2.0380	1.0150		3.7785	3.7785	2.6981	2.6981	2.9173	2.9173	2.3336	2.3336
H10	2.1739	2.5313	2.4688	1.0963	3.4735	3.8927	2.1686	3.4395	3.7785		4.3161	1.7615	3.8219	4.1273	2.4681	4.9288	2.5255
H11	2.1739	2.5313	2.4688	3.4735	1.0963	2.1686	3.8927	3.4395	3.7785	4.3161		3.8219	1.7615	2.4681	4.1273	2.5255	4.9288
H12	2.1602	2.4780	3.0606	1.0986	2.8134	3.3327	2.1571	2.8199	2.6981	1.7615	3.8219		2.6654	4.0151	3.0600	4.1462	2.4754
H13	2.1602	2.4780	3.0606	2.8134	1.0986	2.1571	3.3327	2.8199	2.6981	3.8219	1.7615	2.6654		3.0600	4.0151	2.4754	4.1462
H14	2.8041	3.8097	2.6452	3.3226	2.1584	1.0986	2.7103	2.0708	2.9173	4.1273	2.4681	4.0151	3.0600		2.5354	1.7579	3.6897
H15	2.8041	3.8097	2.6452	2.1584	3.3226	2.7103	1.0986	2.0708	2.9173	2.4681	4.1273	3.0600	4.0151	2.5354		3.6897	1.7579
H16	3.4734	4.3178	3.8090	3.8967	2.1766	1.0945	3.3538	2.0810	2.3336	4.9288	2.5255	4.1462	2.4754	1.7579	3.6897		4.1507
H17	3.4734	4.3178	3.8090	2.1766	3.8967	3.3538	1.0945	2.0810	2.3336	2.5255	4.9288	2.4754	4.1462	3.6897	1.7579	4.1507

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.586	C1	C4	H10	110.688
C1	C4	H12	109.474	C1	C5	C6	110.586
C1	C5	H11	110.688	C1	C5	H13	109.474
H2	C1	H3	106.496	H2	C1	C4	110.682
H2	C1	C5	110.682	H3	C1	C4	109.064
H3	C1	C5	109.064	C4	C1	C5	110.736
C4	C7	N8	114.065	C4	C7	H15	109.207
C4	C7	H17	110.886	C5	C6	N8	114.065
C5	C6	H14	109.207	C5	C6	H16	110.886
C6	C5	H11	110.143	C6	C5	H13	109.111
C6	N8	C7	112.307	C6	N8	H9	109.724
C7	C4	H10	110.143	C7	C4	H12	109.111
C7	N8	H9	109.724	N8	C6	H14	107.380
N8	C6	H16	108.419	N8	C7	H15	107.380
N8	C7	H17	108.419	H10	C4	H12	106.749
H11	C5	H13	106.749	H14	C6	H16	106.562
H15	C7	H17	106.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	H	0.161
3	H	0.163
4	C	-0.322
5	C	-0.322
6	C	-0.314
7	C	-0.314
8	N	-0.398
9	H	0.304
10	H	0.159
11	H	0.159
12	H	0.160
13	H	0.160
14	H	0.162
15	H	0.162
16	H	0.159
17	H	0.159

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

	x	y	z	Total
	-0.263	1.266	0.000	1.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.054	-0.274	0.000
y	-0.274	-44.153	0.000
z	0.000	0.000	-37.958

Traceless
	x	y	z
x	4.002	-0.274	0.000
y	-0.274	-6.647	0.000
z	0.000	0.000	2.645

Polar
3z²-r²	5.291
x²-y²	7.099
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	8.845	0.321	0.000
y	0.321	9.646	0.000
z	0.000	0.000	10.130

<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: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)