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 B3PW91/6-31G

	hartrees
Energy at 0K	-251.748722
Energy at 298.15K	-251.763047
Nuclear repulsion energy	258.224503

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3429	0.34
2	A'	3112	2981	91.97
3	A'	3098	2967	7.90
4	A'	3090	2959	62.84
5	A'	3051	2922	14.69
6	A'	3029	2901	32.03
7	A'	2906	2783	173.37
8	A'	1546	1480	4.26
9	A'	1531	1466	7.53
10	A'	1527	1462	9.71
11	A'	1445	1384	2.44
12	A'	1405	1345	0.69
13	A'	1336	1280	0.26
14	A'	1314	1259	3.13
15	A'	1188	1138	2.78
16	A'	1085	1040	1.22
17	A'	1073	1027	8.05
18	A'	919	881	4.63
19	A'	887	849	4.99
20	A'	837	802	0.92
21	A'	671	642	86.52
22	A'	535	512	60.22
23	A'	436	417	20.40
24	A'	382	366	5.80
25	A'	238	228	1.52
26	A"	3105	2974	9.39
27	A"	3095	2964	86.75
28	A"	3052	2923	37.91
29	A"	2899	2776	40.44
30	A"	1534	1469	0.04
31	A"	1525	1460	1.12
32	A"	1515	1451	6.98
33	A"	1401	1342	1.89
34	A"	1396	1337	0.08
35	A"	1377	1319	31.55
36	A"	1319	1263	2.51
37	A"	1228	1176	10.13
38	A"	1201	1150	8.93
39	A"	1160	1111	14.47
40	A"	1103	1057	2.28
41	A"	1005	962	1.14
42	A"	901	863	0.51
43	A"	841	805	0.38
44	A"	458	439	0.94
45	A"	245	235	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35290.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33797.4 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 B3PW91/6-31G

A	B	C
0.14907	0.14819	0.08403

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.324	0.000
H2	0.587	2.420	0.000
H3	1.711	1.060	0.000
C4	-0.018	0.753	1.266
C5	-0.018	0.753	-1.266
C6	-0.018	-0.779	-1.229
C7	-0.018	-0.779	1.229
N8	-0.663	-1.238	0.000
H9	-0.885	-2.227	0.000
H10	0.504	1.105	2.165
H11	0.504	1.105	-2.165
H12	-1.058	1.100	1.326
H13	-1.058	1.100	-1.326
H14	1.031	-1.135	-1.316
H15	1.031	-1.135	1.316
H16	-0.571	-1.181	-2.086
H17	-0.571	-1.181	2.086

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0976	1.1013	1.5373	1.5373	2.5236	2.5236	2.8751	3.8652	2.1801	2.1801	2.1679	2.1679	2.8161	2.8161	3.4779	3.4779
H2	1.0976		1.7645	2.1787	2.1787	3.4800	3.4800	3.8658	4.8746	2.5340	2.5340	2.4918	2.4918	3.8169	3.8169	4.3196	4.3196
H3	1.1013	1.7645		2.1649	2.1649	2.8076	2.8076	3.3042	4.1884	2.4789	2.4789	3.0708	3.0708	2.6482	2.6482	3.8182	3.8182
C4	1.5373	2.1787	2.1649		2.5314	2.9279	1.5326	2.4460	3.3519	1.0979	3.4879	1.0979	2.8144	3.3666	2.1608	3.9091	2.1723
C5	1.5373	2.1787	2.1649	2.5314		1.5326	2.9279	2.4460	3.3519	3.4879	1.0979	2.8144	1.0979	2.1608	3.3666	2.1723	3.9091
C6	2.5236	3.4800	2.8076	2.9279	1.5326		2.4586	1.4622	2.0879	3.9170	2.1676	3.3382	2.1496	1.1114	2.7764	1.0959	3.3851
C7	2.5236	3.4800	2.8076	1.5326	2.9279	2.4586		1.4622	2.0879	2.1676	3.9170	2.1496	3.3382	2.7764	1.1114	3.3851	1.0959
N8	2.8751	3.8658	3.3042	2.4460	2.4460	1.4622	1.4622		1.0136	3.3971	3.3971	2.7168	2.7168	2.1481	2.1481	2.0890	2.0890
H9	3.8652	4.8746	4.1884	3.3519	3.3519	2.0879	2.0879	1.0136		4.2096	4.2096	3.5858	3.5858	2.5683	2.5683	2.3548	2.3548
H10	2.1801	2.5340	2.4789	1.0979	3.4879	3.9170	2.1676	3.3971	4.2096		4.3295	1.7731	3.8249	4.1732	2.4529	4.9450	2.5275
H11	2.1801	2.5340	2.4789	3.4879	1.0979	2.1676	3.9170	3.3971	4.2096	4.3295		3.8249	1.7731	2.4529	4.1732	2.5275	4.9450
H12	2.1679	2.4918	3.0708	1.0979	2.8144	3.3382	2.1496	2.7168	3.5858	1.7731	3.8249		2.6529	4.0429	3.0594	4.1335	2.4530
H13	2.1679	2.4918	3.0708	2.8144	1.0979	2.1496	3.3382	2.7168	3.5858	3.8249	1.7731	2.6529		3.0594	4.0429	2.4530	4.1335
H14	2.8161	3.8169	2.6482	3.3666	2.1608	1.1114	2.7764	2.1481	2.5683	4.1732	2.4529	4.0429	3.0594		2.6329	1.7775	3.7610
H15	2.8161	3.8169	2.6482	2.1608	3.3666	2.7764	1.1114	2.1481	2.5683	2.4529	4.1732	3.0594	4.0429	2.6329		3.7610	1.7775
H16	3.4779	4.3196	3.8182	3.9091	2.1723	1.0959	3.3851	2.0890	2.3548	4.9450	2.5275	4.1335	2.4530	1.7775	3.7610		4.1723
H17	3.4779	4.3196	3.8182	2.1723	3.9091	3.3851	1.0959	2.0890	2.3548	2.5275	4.9450	2.4530	4.1335	3.7610	1.7775	4.1723

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.578	C1	C4	H10	110.535
C1	C4	H12	109.578	C1	C5	C6	110.578
C1	C5	H11	110.535	C1	C5	H13	109.578
H2	C1	H3	106.730	H2	C1	C4	110.442
H2	C1	C5	110.442	H3	C1	C4	109.143
H3	C1	C5	109.143	C4	C1	C5	110.835
C4	C7	N8	109.500	C4	C7	H15	108.574
C4	C7	H17	110.373	C5	C6	N8	109.500
C5	C6	H14	108.574	C5	C6	H16	110.373
C6	C5	H11	109.884	C6	C5	H13	108.485
C6	N8	C7	114.431	C6	N8	H9	113.753
C7	C4	H10	109.884	C7	C4	H12	108.485
C7	N8	H9	113.753	N8	C6	H14	112.447
N8	C6	H16	108.652	N8	C7	H15	112.447
N8	C7	H17	108.652	H10	C4	H12	107.710
H11	C5	H13	107.710	H14	C6	H16	107.274
H15	C7	H17	107.274

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	H	0.154
3	H	0.146
4	C	-0.284
5	C	-0.284
6	C	-0.158
7	C	-0.158
8	N	-0.594
9	H	0.297
10	H	0.146
11	H	0.146
12	H	0.164
13	H	0.164
14	H	0.125
15	H	0.125
16	H	0.160
17	H	0.160

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

	x	y	z	Total
	0.601	-0.611	0.000	0.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.895	0.395	0.000
y	0.395	-35.809	0.000
z	0.000	0.000	-37.469

Traceless
	x	y	z
x	-4.256	0.395	0.000
y	0.395	3.373	0.000
z	0.000	0.000	0.883

Polar
3z²-r²	1.766
x²-y²	-5.086
xy	0.395
xz	0.000
yz	0.000

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

	x	y	z
x	7.841	0.356	0.000
y	0.356	8.621	0.000
z	0.000	0.000	9.169

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-251.748091
Energy at 298.15K	-251.762382
Nuclear repulsion energy	257.634639

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3401	0.55
2	A'	3109	2978	62.02
3	A'	3093	2962	67.00
4	A'	3085	2955	51.02
5	A'	3034	2906	75.16
6	A'	3030	2902	14.55
7	A'	3028	2900	20.74
8	A'	1539	1474	5.21
9	A'	1529	1465	11.48
10	A'	1522	1458	5.33
11	A'	1421	1361	1.14
12	A'	1399	1340	0.66
13	A'	1361	1304	0.11
14	A'	1302	1247	6.19
15	A'	1208	1157	1.49
16	A'	1072	1026	2.61
17	A'	1035	991	6.33
18	A'	923	884	2.41
19	A'	874	837	19.37
20	A'	832	796	2.68
21	A'	641	614	180.92
22	A'	560	536	9.00
23	A'	441	423	4.34
24	A'	381	365	11.98
25	A'	239	229	7.89
26	A"	3107	2976	37.17
27	A"	3084	2954	70.60
28	A"	3032	2904	0.53
29	A"	3028	2900	53.50
30	A"	1529	1465	1.87
31	A"	1519	1455	9.43
32	A"	1508	1444	6.63
33	A"	1405	1346	1.46
34	A"	1391	1332	1.07
35	A"	1385	1327	1.71
36	A"	1325	1269	0.68
37	A"	1243	1190	18.89
38	A"	1156	1107	1.80
39	A"	1143	1095	15.86
40	A"	1102	1056	3.22
41	A"	974	933	5.81
42	A"	890	853	0.35
43	A"	826	791	0.07
44	A"	462	442	1.13
45	A"	235	225	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35277.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33785.1 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 B3PW91/6-31G

A	B	C
0.14801	0.14644	0.08375

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.322	0.000
H2	0.589	2.419	0.000
H3	1.715	1.062	0.000
C4	-0.011	0.750	1.269
C5	-0.011	0.750	-1.269
C6	-0.011	-0.790	-1.227
C7	-0.011	-0.790	1.227
N8	-0.598	-1.337	0.000
H9	-1.613	-1.297	0.000
H10	0.513	1.106	2.167
H11	0.513	1.106	-2.167
H12	-1.049	1.109	1.340
H13	-1.049	1.109	-1.340
H14	1.026	-1.151	-1.291
H15	1.026	-1.151	1.291
H16	-0.546	-1.207	-2.087
H17	-0.546	-1.207	2.087

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0976	1.1014	1.5387	1.5387	2.5292	2.5292	2.9351	3.4584	2.1817	2.1817	2.1699	2.1699	2.8166	2.8166	3.4892	3.4892
H2	1.0976		1.7633	2.1805	2.1805	3.4870	3.4870	3.9385	4.3195	2.5345	2.5345	2.4883	2.4883	3.8215	3.8215	4.3350	4.3350
H3	1.1014	1.7633		2.1643	2.1643	2.8125	2.8125	3.3317	4.0791	2.4783	2.4783	3.0715	3.0715	2.6529	2.6529	3.8231	3.8231
C4	1.5387	2.1805	2.1643		2.5381	2.9330	1.5401	2.5118	2.8931	1.0987	3.4938	1.1009	2.8309	3.3534	2.1659	3.9221	2.1878
C5	1.5387	2.1805	2.1643	2.5381		1.5401	2.9330	2.5118	2.8931	3.4938	1.0987	2.8309	1.1009	2.1659	3.3534	2.1878	3.9221
C6	2.5292	3.4870	2.8125	2.9330	1.5401		2.4549	1.4666	2.0816	3.9230	2.1797	3.3579	2.1671	1.1002	2.7477	1.0959	3.3837
C7	2.5292	3.4870	2.8125	1.5401	2.9330	2.4549		1.4666	2.0816	2.1797	3.9230	2.1671	3.3579	2.7477	1.1002	3.3837	1.0959
N8	2.9351	3.9385	3.3317	2.5118	2.5118	1.4666	1.4666		1.0160	3.4493	3.4493	2.8252	2.8252	2.0834	2.0834	2.0921	2.0921
H9	3.4584	4.3195	4.0791	2.8931	2.8931	2.0816	2.0816	1.0160		3.8720	3.8720	2.8117	2.8117	2.9423	2.9423	2.3461	2.3461
H10	2.1817	2.5345	2.4783	1.0987	3.4938	3.9230	2.1797	3.4493	3.8720		4.3339	1.7669	3.8388	4.1617	2.4755	4.9571	2.5455
H11	2.1817	2.5345	2.4783	3.4938	1.0987	2.1797	3.9230	3.4493	3.8720	4.3339		3.8388	1.7669	2.4755	4.1617	2.5455	4.9571
H12	2.1699	2.4883	3.0715	1.1009	2.8309	3.3579	2.1671	2.8252	2.8117	1.7669	3.8388		2.6800	4.0424	3.0692	4.1672	2.4853
H13	2.1699	2.4883	3.0715	2.8309	1.1009	2.1671	3.3579	2.8252	2.8117	3.8388	1.7669	2.6800		3.0692	4.0424	2.4853	4.1672
H14	2.8166	3.8215	2.6529	3.3534	2.1659	1.1002	2.7477	2.0834	2.9423	4.1617	2.4755	4.0424	3.0692		2.5824	1.7638	3.7272
H15	2.8166	3.8215	2.6529	2.1659	3.3534	2.7477	1.1002	2.0834	2.9423	2.4755	4.1617	3.0692	4.0424	2.5824		3.7272	1.7638
H16	3.4892	4.3350	3.8231	3.9221	2.1878	1.0959	3.3837	2.0921	2.3461	4.9571	2.5455	4.1672	2.4853	1.7638	3.7272		4.1749
H17	3.4892	4.3350	3.8231	2.1878	3.9221	3.3837	1.0959	2.0921	2.3461	2.5455	4.9571	2.4853	4.1672	3.7272	1.7638	4.1749

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.467	C1	C4	H10	110.515
C1	C4	H12	109.463	C1	C5	C6	110.467
C1	C5	H11	110.515	C1	C5	H13	109.463
H2	C1	H3	106.609	H2	C1	C4	110.489
H2	C1	C5	110.489	H3	C1	C4	108.999
H3	C1	C5	108.999	C4	C1	C5	111.128
C4	C7	N8	113.294	C4	C7	H15	109.096
C4	C7	H17	111.074	C5	C6	N8	113.294
C5	C6	H14	109.096	C5	C6	H16	111.074
C6	C5	H11	110.264	C6	C5	H13	109.156
C6	N8	C7	113.632	C6	N8	H9	112.692
C7	C4	H10	110.264	C7	C4	H12	109.156
C7	N8	H9	112.692	N8	C6	H14	107.665
N8	C6	H16	108.596	N8	C7	H15	107.665
N8	C7	H17	108.596	H10	C4	H12	106.897
H11	C5	H13	106.897	H14	C6	H16	106.863
H15	C7	H17	106.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	H	0.154
3	H	0.150
4	C	-0.303
5	C	-0.303
6	C	-0.180
7	C	-0.180
8	N	-0.562
9	H	0.290
10	H	0.149
11	H	0.149
12	H	0.144
13	H	0.144
14	H	0.162
15	H	0.162
16	H	0.161
17	H	0.161

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

	x	y	z	Total
	-0.445	1.135	0.000	1.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.417	0.288	0.000
y	0.288	-43.346	0.000
z	0.000	0.000	-37.401

Traceless
	x	y	z
x	3.956	0.288	0.000
y	0.288	-6.437	0.000
z	0.000	0.000	2.481

Polar
3z²-r²	4.961
x²-y²	6.929
xy	0.288
xz	0.000
yz	0.000

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

	x	y	z
x	8.099	0.307	0.000
y	0.307	8.173	0.000
z	0.000	0.000	9.164

<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: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)