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 mPW1PW91/6-31G

	hartrees
Energy at 0K	-251.779252
Energy at 298.15K	-251.793610
Nuclear repulsion energy	258.710585

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3416	0.11
2	A'	3132	2965	87.34
3	A'	3119	2952	8.08
4	A'	3110	2944	60.08
5	A'	3070	2906	14.62
6	A'	3047	2885	31.41
7	A'	2929	2772	167.22
8	A'	1554	1471	4.58
9	A'	1539	1457	7.92
10	A'	1535	1453	10.13
11	A'	1454	1376	2.13
12	A'	1414	1338	0.88
13	A'	1346	1274	0.31
14	A'	1323	1252	3.10
15	A'	1196	1132	2.89
16	A'	1094	1036	1.12
17	A'	1080	1022	8.67
18	A'	927	877	4.99
19	A'	893	845	5.23
20	A'	845	800	0.94
21	A'	675	639	86.92
22	A'	537	508	60.43
23	A'	437	414	20.54
24	A'	384	364	5.84
25	A'	239	226	1.58
26	A"	3125	2958	9.40
27	A"	3116	2949	82.97
28	A"	3071	2907	36.60
29	A"	2922	2766	38.33
30	A"	1542	1460	0.04
31	A"	1535	1453	1.95
32	A"	1523	1442	7.21
33	A"	1410	1334	1.88
34	A"	1405	1330	0.05
35	A"	1387	1313	31.42
36	A"	1328	1257	2.45
37	A"	1237	1171	11.18
38	A"	1208	1144	8.68
39	A"	1171	1109	12.14
40	A"	1112	1053	2.41
41	A"	1010	956	1.15
42	A"	909	861	0.59
43	A"	846	800	0.32
44	A"	460	436	0.93
45	A"	246	233	0.44

Unscaled Zero Point Vibrational Energy (zpe) 35524.7 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 33627.7 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 mPW1PW91/6-31G

A	B	C
0.14962	0.14877	0.08437

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.320	0.000
H2	0.590	2.415	0.000
H3	1.709	1.054	0.000
C4	-0.018	0.752	1.263
C5	-0.018	0.752	-1.263
C6	-0.018	-0.777	-1.227
C7	-0.018	-0.777	1.227
N8	-0.662	-1.235	0.000
H9	-0.889	-2.221	0.000
H10	0.502	1.104	2.161
H11	0.502	1.104	-2.161
H12	-1.057	1.098	1.322
H13	-1.057	1.098	-1.322
H14	1.029	-1.133	-1.313
H15	1.029	-1.133	1.313
H16	-0.569	-1.179	-2.083
H17	-0.569	-1.179	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0958	1.0996	1.5347	1.5347	2.5185	2.5185	2.8691	3.8581	2.1766	2.1766	2.1642	2.1642	2.8093	2.8093	3.4715	3.4715
H2	1.0958		1.7621	2.1751	2.1751	3.4737	3.4737	3.8588	4.8659	2.5292	2.5292	2.4889	2.4889	3.8085	3.8085	4.3123	4.3123
H3	1.0996	1.7621		2.1613	2.1613	2.8005	2.8005	3.2958	4.1801	2.4761	2.4761	3.0659	3.0659	2.6397	2.6397	3.8096	3.8096
C4	1.5347	2.1751	2.1613		2.5263	2.9223	1.5298	2.4409	3.3453	1.0961	3.4816	1.0962	2.8069	3.3594	2.1571	3.9021	2.1686
C5	1.5347	2.1751	2.1613	2.5263		1.5298	2.9223	2.4409	3.3453	3.4816	1.0961	2.8069	1.0962	2.1571	3.3594	2.1686	3.9021
C6	2.5185	3.4737	2.8005	2.9223	1.5298		2.4540	1.4593	2.0850	3.9105	2.1643	3.3302	2.1457	1.1094	2.7700	1.0941	3.3792
C7	2.5185	3.4737	2.8005	1.5298	2.9223	2.4540		1.4593	2.0850	2.1643	3.9105	2.1457	3.3302	2.7700	1.1094	3.3792	1.0941
N8	2.8691	3.8588	3.2958	2.4409	2.4409	1.4593	1.4593		1.0115	3.3910	3.3910	2.7099	2.7099	2.1434	2.1434	2.0856	2.0856
H9	3.8581	4.8659	4.1801	3.3453	3.3453	2.0850	2.0850	1.0115		4.2026	4.2026	3.5758	3.5758	2.5662	2.5662	2.3507	2.3507
H10	2.1766	2.5292	2.4761	1.0961	3.4816	3.9105	2.1643	3.3910	4.2026		4.3225	1.7707	3.8158	4.1655	2.4503	4.9367	2.5230
H11	2.1766	2.5292	2.4761	3.4816	1.0961	2.1643	3.9105	3.3910	4.2026	4.3225		3.8158	1.7707	2.4503	4.1655	2.5230	4.9367
H12	2.1642	2.4889	3.0659	1.0962	2.8069	3.3302	2.1457	2.7099	3.5758	1.7707	3.8158		2.6430	4.0333	3.0543	4.1242	2.4494
H13	2.1642	2.4889	3.0659	2.8069	1.0962	2.1457	3.3302	2.7099	3.5758	3.8158	1.7707	2.6430		3.0543	4.0333	2.4494	4.1242
H14	2.8093	3.8085	2.6397	3.3594	2.1571	1.1094	2.7700	2.1434	2.5662	4.1655	2.4503	4.0333	3.0543		2.6252	1.7749	3.7531
H15	2.8093	3.8085	2.6397	2.1571	3.3594	2.7700	1.1094	2.1434	2.5662	2.4503	4.1655	3.0543	4.0333	2.6252		3.7531	1.7749
H16	3.4715	4.3123	3.8096	3.9021	2.1686	1.0941	3.3792	2.0856	2.3507	4.9367	2.5230	4.1242	2.4494	1.7749	3.7531		4.1655
H17	3.4715	4.3123	3.8096	2.1686	3.9021	3.3792	1.0941	2.0856	2.3507	2.5230	4.9367	2.4494	4.1242	3.7531	1.7749	4.1655

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.534	C1	C4	H10	110.548
C1	C4	H12	109.567	C1	C5	C6	110.534
C1	C5	H11	110.548	C1	C5	H13	109.567
H2	C1	H3	106.761	H2	C1	C4	110.453
H2	C1	C5	110.453	H3	C1	C4	109.141
H3	C1	C5	109.141	C4	C1	C5	110.790
C4	C7	N8	109.467	C4	C7	H15	108.590
C4	C7	H17	110.371	C5	C6	N8	109.467
C5	C6	H14	108.590	C5	C6	H16	110.371
C6	C5	H11	109.916	C6	C5	H13	108.462
C6	N8	C7	114.446	C6	N8	H9	113.860
C7	C4	H10	109.916	C7	C4	H12	108.462
C7	N8	H9	113.860	N8	C6	H14	112.398
N8	C6	H16	108.683	N8	C7	H15	112.398
N8	C7	H17	108.683	H10	C4	H12	107.745
H11	C5	H13	107.745	H14	C6	H16	107.312
H15	C7	H17	107.312

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.319
2	H	0.159
3	H	0.151
4	C	-0.294
5	C	-0.294
6	C	-0.163
7	C	-0.163
8	N	-0.607
9	H	0.301
10	H	0.151
11	H	0.151
12	H	0.168
13	H	0.168
14	H	0.130
15	H	0.130
16	H	0.165
17	H	0.165

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

	x	y	z	Total
	0.609	-0.611	0.000	0.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.866	0.401	0.000
y	0.401	-35.802	0.000
z	0.000	0.000	-37.425

Traceless
	x	y	z
x	-4.253	0.401	0.000
y	0.401	3.343	0.000
z	0.000	0.000	0.909

Polar
3z²-r²	1.819
x²-y²	-5.064
xy	0.401
xz	0.000
yz	0.000

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

	x	y	z
x	7.773	0.351	0.000
y	0.351	8.540	0.000
z	0.000	0.000	9.078

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-251.778558
Energy at 298.15K	-251.792884
Nuclear repulsion energy	258.139726

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3389	0.26
2	A'	3130	2962	58.61
3	A'	3113	2947	63.71
4	A'	3106	2940	48.57
5	A'	3053	2890	76.18
6	A'	3049	2886	13.30
7	A'	3046	2884	19.77
8	A'	1547	1464	5.49
9	A'	1537	1455	12.27
10	A'	1531	1449	5.52
11	A'	1430	1354	0.98
12	A'	1408	1333	0.83
13	A'	1370	1297	0.18
14	A'	1311	1241	6.29
15	A'	1216	1151	1.48
16	A'	1080	1022	2.75
17	A'	1044	988	6.82
18	A'	930	880	1.66
19	A'	880	833	20.30
20	A'	839	794	2.30
21	A'	644	610	182.02
22	A'	562	532	9.58
23	A'	443	420	4.37
24	A'	383	362	12.42
25	A'	240	227	8.04
26	A"	3127	2960	35.91
27	A"	3105	2939	67.74
28	A"	3051	2888	0.64
29	A"	3047	2884	50.98
30	A"	1538	1456	2.42
31	A"	1527	1446	9.68
32	A"	1517	1436	7.17
33	A"	1414	1338	1.17
34	A"	1400	1325	0.96
35	A"	1394	1320	1.90
36	A"	1333	1262	0.62
37	A"	1253	1186	19.98
38	A"	1163	1101	2.10
39	A"	1157	1096	14.04
40	A"	1111	1052	3.26
41	A"	980	927	5.86
42	A"	899	851	0.40
43	A"	832	787	0.06
44	A"	464	439	1.13
45	A"	236	224	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35508.9 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 33612.8 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 mPW1PW91/6-31G

A	B	C
0.14857	0.14706	0.08411

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.319	0.000
H2	0.592	2.413	0.000
H3	1.713	1.055	0.000
C4	-0.011	0.749	1.267
C5	-0.011	0.749	-1.267
C6	-0.011	-0.788	-1.225
C7	-0.011	-0.788	1.225
N8	-0.598	-1.332	0.000
H9	-1.612	-1.296	0.000
H10	0.511	1.105	2.163
H11	0.511	1.105	-2.163
H12	-1.047	1.107	1.335
H13	-1.047	1.107	-1.335
H14	1.025	-1.149	-1.287
H15	1.025	-1.149	1.287
H16	-0.545	-1.205	-2.084
H17	-0.545	-1.205	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0997	1.5360	1.5360	2.5239	2.5239	2.9280	3.4542	2.1781	2.1781	2.1661	2.1661	2.8094	2.8094	3.4828	3.4828
H2	1.0959		1.7609	2.1770	2.1770	3.4805	3.4805	3.9301	4.3149	2.5298	2.5298	2.4852	2.4852	3.8127	3.8127	4.3278	4.3278
H3	1.0997	1.7609		2.1607	2.1607	2.8052	2.8052	3.3227	4.0720	2.4754	2.4754	3.0666	3.0666	2.6438	2.6438	3.8143	3.8143
C4	1.5360	2.1770	2.1607		2.5331	2.9273	1.5372	2.5056	2.8893	1.0969	3.4876	1.0992	2.8235	3.3459	2.1621	3.9152	2.1842
C5	1.5360	2.1770	2.1607	2.5331		1.5372	2.9273	2.5056	2.8893	3.4876	1.0969	2.8235	1.0992	2.1621	3.3459	2.1842	3.9152
C6	2.5239	3.4805	2.8052	2.9273	1.5372		2.4499	1.4634	2.0788	3.9161	2.1761	3.3499	2.1633	1.0985	2.7410	1.0941	3.3776
C7	2.5239	3.4805	2.8052	1.5372	2.9273	2.4499		1.4634	2.0788	2.1761	3.9161	2.1633	3.3499	2.7410	1.0985	3.3776	1.0941
N8	2.9280	3.9301	3.3227	2.5056	2.5056	1.4634	1.4634		1.0139	3.4421	3.4421	2.8169	2.8169	2.0796	2.0796	2.0886	2.0886
H9	3.4542	4.3149	4.0720	2.8893	2.8893	2.0788	2.0788	1.0139		3.8664	3.8664	2.8069	2.8069	2.9375	2.9375	2.3431	2.3431
H10	2.1781	2.5298	2.4754	1.0969	3.4876	3.9161	2.1761	3.4421	3.8664		4.3268	1.7645	3.8299	4.1534	2.4725	4.9488	2.5408
H11	2.1781	2.5298	2.4754	3.4876	1.0969	2.1761	3.9161	3.4421	3.8664	4.3268		3.8299	1.7645	2.4725	4.1534	2.5408	4.9488
H12	2.1661	2.4852	3.0666	1.0992	2.8235	3.3499	2.1633	2.8169	2.8069	1.7645	3.8299		2.6704	4.0327	3.0642	4.1584	2.4823
H13	2.1661	2.4852	3.0666	2.8235	1.0992	2.1633	3.3499	2.8169	2.8069	3.8299	1.7645	2.6704		3.0642	4.0327	2.4823	4.1584
H14	2.8094	3.8127	2.6438	3.3459	2.1621	1.0985	2.7410	2.0796	2.9375	4.1534	2.4725	4.0327	3.0642		2.5740	1.7611	3.7189
H15	2.8094	3.8127	2.6438	2.1621	3.3459	2.7410	1.0985	2.0796	2.9375	2.4725	4.1534	3.0642	4.0327	2.5740		3.7189	1.7611
H16	3.4828	4.3278	3.8143	3.9152	2.1842	1.0941	3.3776	2.0886	2.3431	4.9488	2.5408	4.1584	2.4823	1.7611	3.7189		4.1681
H17	3.4828	4.3278	3.8143	2.1842	3.9152	3.3776	1.0941	2.0886	2.3431	2.5408	4.9488	2.4823	4.1584	3.7189	1.7611	4.1681

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.417	C1	C4	H10	110.529
C1	C4	H12	109.448	C1	C5	C6	110.417
C1	C5	H11	110.529	C1	C5	H13	109.448
H2	C1	H3	106.642	H2	C1	C4	110.500
H2	C1	C5	110.500	H3	C1	C4	108.995
H3	C1	C5	108.995	C4	C1	C5	111.084
C4	C7	N8	113.213	C4	C7	H15	109.093
C4	C7	H17	111.094	C5	C6	N8	113.213
C5	C6	H14	109.093	C5	C6	H16	111.094
C6	C5	H11	110.287	C6	C5	H13	109.148
C6	N8	C7	113.659	C6	N8	H9	112.842
C7	C4	H10	110.287	C7	C4	H12	109.148
C7	N8	H9	112.842	N8	C6	H14	107.677
N8	C6	H16	108.644	N8	C7	H15	107.677
N8	C7	H17	108.644	H10	C4	H12	106.934
H11	C5	H13	106.934	H14	C6	H16	106.872
H15	C7	H17	106.872

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.310
2	H	0.160
3	H	0.155
4	C	-0.314
5	C	-0.314
6	C	-0.185
7	C	-0.185
8	N	-0.574
9	H	0.294
10	H	0.155
11	H	0.155
12	H	0.149
13	H	0.149
14	H	0.167
15	H	0.167
16	H	0.166
17	H	0.166

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

	x	y	z	Total
	-0.441	1.141	0.000	1.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.398	0.286	0.000
y	0.286	-43.333	0.000
z	0.000	0.000	-37.356

Traceless
	x	y	z
x	3.946	0.286	0.000
y	0.286	-6.455	0.000
z	0.000	0.000	2.509

Polar
3z²-r²	5.019
x²-y²	6.934
xy	0.286
xz	0.000
yz	0.000

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

	x	y	z
x	8.029	0.300	0.000
y	0.300	8.099	0.000
z	0.000	0.000	9.072

<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: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)