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(2df,p)

	hartrees
Energy at 0K	-251.838680
Energy at 298.15K	-251.852999
Nuclear repulsion energy	259.460117

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3419	0.25
2	A'	3096	2977	64.92
3	A'	3080	2961	32.22
4	A'	3072	2953	35.39
5	A'	3040	2923	16.32
6	A'	3023	2906	27.69
7	A'	2907	2795	136.62
8	A'	1500	1442	2.74
9	A'	1485	1427	6.09
10	A'	1475	1418	6.99
11	A'	1423	1368	3.48
12	A'	1376	1323	0.13
13	A'	1314	1264	0.76
14	A'	1286	1236	3.79
15	A'	1165	1120	5.26
16	A'	1067	1026	4.07
17	A'	1056	1016	6.93
18	A'	921	885	1.27
19	A'	870	836	13.42
20	A'	835	803	0.31
21	A'	768	738	76.82
22	A'	535	515	19.52
23	A'	431	415	6.43
24	A'	390	375	1.28
25	A'	243	233	0.94
26	A"	3091	2972	21.87
27	A"	3071	2952	78.61
28	A"	3041	2923	20.52
29	A"	2902	2790	30.22
30	A"	1491	1433	1.27
31	A"	1482	1425	0.52
32	A"	1464	1408	2.76
33	A"	1377	1323	0.40
34	A"	1358	1306	20.95
35	A"	1341	1290	12.61
36	A"	1292	1242	2.65
37	A"	1193	1147	10.74
38	A"	1164	1119	3.03
39	A"	1149	1105	9.82
40	A"	1071	1030	2.01
41	A"	976	938	0.70
42	A"	892	858	0.32
43	A"	816	785	0.32
44	A"	447	430	0.77
45	A"	243	233	0.42

Unscaled Zero Point Vibrational Energy (zpe) 34887.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33540.6 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(2df,p)

A	B	C
0.15174	0.14861	0.08511

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.326	0.000
H2	0.575	2.420	0.000
H3	1.706	1.072	0.000
C4	-0.015	0.748	1.259
C5	-0.015	0.748	-1.259
C6	-0.015	-0.778	-1.207
C7	-0.015	-0.778	1.207
N8	-0.694	-1.227	0.000
H9	-0.765	-2.237	0.000
H10	0.508	1.091	2.158
H11	0.508	1.091	-2.158
H12	-1.054	1.096	1.330
H13	-1.054	1.096	-1.330
H14	1.034	-1.134	-1.262
H15	1.034	-1.134	1.262
H16	-0.540	-1.189	-2.078
H17	-0.540	-1.189	2.078

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0995	1.5303	1.5303	2.5115	2.5115	2.8785	3.8287	2.1748	2.1748	2.1623	2.1623	2.7932	2.7932	3.4672	3.4672
H2	1.0959		1.7595	2.1742	2.1742	3.4689	3.4689	3.8614	4.8462	2.5355	2.5355	2.4847	2.4847	3.7993	3.7993	4.3107	4.3107
H3	1.0995	1.7595		2.1566	2.1566	2.8005	2.8005	3.3236	4.1301	2.4683	2.4683	3.0630	3.0630	2.6289	2.6289	3.8039	3.8039
C4	1.5303	2.1742	2.1566		2.5173	2.9000	1.5271	2.4385	3.3256	1.0959	3.4738	1.0971	2.8105	3.3161	2.1551	3.8933	2.1674
C5	1.5303	2.1742	2.1566	2.5173		1.5271	2.9000	2.4385	3.3256	3.4738	1.0959	2.8105	1.0971	2.1551	3.3161	2.1674	3.8933
C6	2.5115	3.4689	2.8005	2.9000	1.5271		2.4145	1.4560	2.0370	3.8852	2.1616	3.3204	2.1455	1.1094	2.7062	1.0959	3.3517
C7	2.5115	3.4689	2.8005	1.5271	2.9000	2.4145		1.4560	2.0370	2.1616	3.8852	2.1455	3.3204	2.7062	1.1094	3.3517	1.0959
N8	2.8785	3.8614	3.3236	2.4385	2.4385	1.4560	1.4560		1.0128	3.3879	3.3879	2.7003	2.7003	2.1419	2.1419	2.0836	2.0836
H9	3.8287	4.8462	4.1301	3.3256	3.3256	2.0370	2.0370	1.0128		4.1663	4.1663	3.5999	3.5999	2.4588	2.4588	2.3380	2.3380
H10	2.1748	2.5355	2.4683	1.0959	3.4738	3.8852	2.1616	3.3879	4.1663		4.3167	1.7679	3.8218	4.1140	2.4561	4.9233	2.5106
H11	2.1748	2.5355	2.4683	3.4738	1.0959	2.1616	3.8852	3.3879	4.1663	4.3167		3.8218	1.7679	2.4561	4.1140	2.5106	4.9233
H12	2.1623	2.4847	3.0630	1.0971	2.8105	3.3204	2.1455	2.7003	3.5999	1.7679	3.8218		2.6597	4.0057	3.0552	4.1344	2.4580
H13	2.1623	2.4847	3.0630	2.8105	1.0971	2.1455	3.3204	2.7003	3.5999	3.8218	1.7679	2.6597		3.0552	4.0057	2.4580	4.1344
H14	2.7932	3.7993	2.6289	3.3161	2.1551	1.1094	2.7062	2.1419	2.4588	4.1140	2.4561	4.0057	3.0552		2.5234	1.7734	3.6918
H15	2.7932	3.7993	2.6289	2.1551	3.3161	2.7062	1.1094	2.1419	2.4588	2.4561	4.1140	3.0552	4.0057	2.5234		3.6918	1.7734
H16	3.4672	4.3107	3.8039	3.8933	2.1674	1.0959	3.3517	2.0836	2.3380	4.9233	2.5106	4.1344	2.4580	1.7734	3.6918		4.1551
H17	3.4672	4.3107	3.8039	2.1674	3.8933	3.3517	1.0959	2.0836	2.3380	2.5106	4.9233	2.4580	4.1344	3.6918	1.7734	4.1551

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.461	C1	C4	H10	110.720
C1	C4	H12	109.664	C1	C5	C6	110.461
C1	C5	H11	110.720	C1	C5	H13	109.664
H2	C1	H3	106.535	H2	C1	C4	110.678
H2	C1	C5	110.678	H3	C1	C4	109.084
H3	C1	C5	109.084	C4	C1	C5	110.669
C4	C7	N8	109.637	C4	C7	H15	108.611
C4	C7	H17	110.364	C5	C6	N8	109.637
C5	C6	H14	108.611	C5	C6	H16	110.364
C6	C5	H11	109.899	C6	C5	H13	108.580
C6	N8	C7	112.023	C6	N8	H9	109.889
C7	C4	H10	109.899	C7	C4	H12	108.580
C7	N8	H9	109.889	N8	C6	H14	112.505
N8	C6	H16	108.649	N8	C7	H15	112.505
N8	C7	H17	108.649	H10	C4	H12	107.443
H11	C5	H13	107.443	H14	C6	H16	107.047
H15	C7	H17	107.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	H	0.118
3	H	0.116
4	C	-0.223
5	C	-0.223
6	C	-0.184
7	C	-0.184
8	N	-0.327
9	H	0.237
10	H	0.115
11	H	0.115
12	H	0.128
13	H	0.128
14	H	0.093
15	H	0.093
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	0.610	-0.463	0.000	0.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.303	-0.059	0.000
y	-0.059	-35.951	0.000
z	0.000	0.000	-37.539

Traceless
	x	y	z
x	-3.558	-0.059	0.000
y	-0.059	2.970	0.000
z	0.000	0.000	0.588

Polar
3z²-r²	1.176
x²-y²	-4.352
xy	-0.059
xz	0.000
yz	0.000

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

	x	y	z
x	8.027	0.327	0.000
y	0.327	9.092	0.000
z	0.000	0.000	9.533

<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(2df,p)

	hartrees
Energy at 0K	-251.837992
Energy at 298.15K	-251.852251
Nuclear repulsion energy	258.930482

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3384	0.44
2	A'	3084	2965	80.60
3	A'	3078	2959	29.42
4	A'	3073	2954	37.13
5	A'	3024	2907	40.28
6	A'	3019	2902	47.37
7	A'	3017	2901	10.46
8	A'	1492	1435	2.16
9	A'	1476	1419	10.53
10	A'	1475	1418	1.89
11	A'	1394	1340	4.95
12	A'	1376	1323	1.30
13	A'	1338	1287	0.09
14	A'	1278	1229	8.43
15	A'	1188	1142	2.78
16	A'	1054	1013	0.82
17	A'	1018	979	8.02
18	A'	926	890	6.31
19	A'	863	830	37.27
20	A'	827	795	0.12
21	A'	764	735	94.41
22	A'	541	521	1.76
23	A'	433	417	1.01
24	A'	379	364	5.15
25	A'	235	226	4.68
26	A"	3080	2961	21.80
27	A"	3072	2953	79.58
28	A"	3019	2903	4.16
29	A"	3013	2896	42.23
30	A"	1493	1435	7.63
31	A"	1471	1415	2.94
32	A"	1462	1406	2.37
33	A"	1377	1324	2.18
34	A"	1365	1312	2.24
35	A"	1341	1290	0.73
36	A"	1297	1247	0.83
37	A"	1219	1172	16.16
38	A"	1139	1095	16.05
39	A"	1118	1075	0.87
40	A"	1070	1029	2.47
41	A"	945	908	4.15
42	A"	884	850	0.20
43	A"	802	771	0.08
44	A"	452	434	0.76
45	A"	229	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34858.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33513.2 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 B3PW91/6-31G(2df,p)

A	B	C
0.15054	0.14700	0.08476

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	1.322	0.000
H2	0.581	2.416	0.000
H3	1.711	1.069	0.000
C4	-0.009	0.744	1.260
C5	-0.009	0.744	-1.260
C6	-0.009	-0.788	-1.209
C7	-0.009	-0.788	1.209
N8	-0.606	-1.346	0.000
H9	-1.601	-1.141	0.000
H10	0.510	1.094	2.161
H11	0.510	1.094	-2.161
H12	-1.046	1.100	1.335
H13	-1.046	1.100	-1.335
H14	1.028	-1.151	-1.263
H15	1.028	-1.151	1.263
H16	-0.530	-1.206	-2.079
H17	-0.530	-1.206	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0959	1.0995	1.5309	1.5309	2.5177	2.5177	2.9452	3.3302	2.1765	2.1765	2.1628	2.1628	2.8034	2.8034	3.4759	3.4759
H2	1.0959		1.7583	2.1753	2.1753	3.4758	3.4758	3.9453	4.1729	2.5340	2.5340	2.4823	2.4823	3.8103	3.8103	4.3215	4.3215
H3	1.0995	1.7583		2.1566	2.1566	2.8056	2.8056	3.3469	3.9813	2.4721	2.4721	3.0636	3.0636	2.6436	2.6436	3.8101	3.8101
C4	1.5309	2.1753	2.1566		2.5194	2.9058	1.5332	2.5122	2.7699	1.0970	3.4771	1.0995	2.8168	3.3209	2.1599	3.9009	2.1780
C5	1.5309	2.1753	2.1566	2.5194		1.5332	2.9058	2.5122	2.7699	3.4771	1.0970	2.8168	1.0995	2.1599	3.3209	2.1780	3.9009
C6	2.5177	3.4758	2.8056	2.9058	1.5332		2.4184	1.4593	2.0297	3.8948	2.1723	3.3340	2.1586	1.1000	2.7052	1.0959	3.3548
C7	2.5177	3.4758	2.8056	1.5332	2.9058	2.4184		1.4593	2.0297	2.1723	3.8948	2.1586	3.3340	2.7052	1.1000	3.3548	1.0959
N8	2.9452	3.9453	3.3469	2.5122	2.5122	1.4593	1.4593		1.0158	3.4451	3.4451	2.8215	2.8215	2.0744	2.0744	2.0846	2.0846
H9	3.3302	4.1729	3.9813	2.7699	2.7699	2.0297	2.0297	1.0158		3.7574	3.7574	2.6667	2.6667	2.9165	2.9165	2.3391	2.3391
H10	2.1765	2.5340	2.4721	1.0970	3.4771	3.8948	2.1723	3.4451	3.7574		4.3211	1.7618	3.8261	4.1265	2.4727	4.9337	2.5256
H11	2.1765	2.5340	2.4721	3.4771	1.0970	2.1723	3.8948	3.4451	3.7574	4.3211		3.8261	1.7618	2.4727	4.1265	2.5256	4.9337
H12	2.1628	2.4823	3.0636	1.0995	2.8168	3.3340	2.1586	2.8215	2.6667	1.7618	3.8261		2.6694	4.0148	3.0621	4.1516	2.4777
H13	2.1628	2.4823	3.0636	2.8168	1.0995	2.1586	3.3340	2.8215	2.6667	3.8261	1.7618	2.6694		3.0621	4.0148	2.4777	4.1516
H14	2.8034	3.8103	2.6436	3.3209	2.1599	1.1000	2.7052	2.0744	2.9165	4.1265	2.4727	4.0148	3.0621		2.5256	1.7595	3.6871
H15	2.8034	3.8103	2.6436	2.1599	3.3209	2.7052	1.1000	2.0744	2.9165	2.4727	4.1265	3.0621	4.0148	2.5256		3.6871	1.7595
H16	3.4759	4.3215	3.8101	3.9009	2.1780	1.0959	3.3548	2.0846	2.3391	4.9337	2.5256	4.1516	2.4777	1.7595	3.6871		4.1570
H17	3.4759	4.3215	3.8101	2.1780	3.9009	3.3548	1.0959	2.0846	2.3391	2.5256	4.9337	2.4777	4.1516	3.6871	1.7595	4.1570

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.512	C1	C4	H10	110.750
C1	C4	H12	109.528	C1	C5	C6	110.512
C1	C5	H11	110.750	C1	C5	H13	109.528
H2	C1	H3	106.431	H2	C1	C4	110.727
H2	C1	C5	110.727	H3	C1	C4	109.043
H3	C1	C5	109.043	C4	C1	C5	110.747
C4	C7	N8	114.158	C4	C7	H15	109.116
C4	C7	H17	110.771	C5	C6	N8	114.158
C5	C6	H14	109.116	C5	C6	H16	110.771
C6	C5	H11	110.259	C6	C5	H13	109.040
C6	N8	C7	111.920	C6	N8	H9	108.862
C7	C4	H10	110.259	C7	C4	H12	109.040
C7	N8	H9	108.862	N8	C6	H14	107.470
N8	C6	H16	108.504	N8	C7	H15	107.470
N8	C7	H17	108.504	H10	C4	H12	106.661
H11	C5	H13	106.661	H14	C6	H16	106.494
H15	C7	H17	106.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	H	0.118
3	H	0.119
4	C	-0.243
5	C	-0.243
6	C	-0.190
7	C	-0.190
8	N	-0.318
9	H	0.231
10	H	0.117
11	H	0.117
12	H	0.112
13	H	0.112
14	H	0.124
15	H	0.124
16	H	0.122
17	H	0.122

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

	x	y	z	Total
	-0.284	1.040	0.000	1.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.332	-0.274	0.000
y	-0.274	-42.554	0.000
z	0.000	0.000	-37.535

Traceless
	x	y	z
x	3.712	-0.274	0.000
y	-0.274	-5.620	0.000
z	0.000	0.000	1.908

Polar
3z²-r²	3.817
x²-y²	6.222
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	8.269	0.285	0.000
y	0.285	8.673	0.000
z	0.000	0.000	9.547

<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(2df,p)

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(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)