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 B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-251.784003
Energy at 298.15K	-251.798297
Nuclear repulsion energy	260.369872

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3414	0.22
2	A'	3109	2977	60.25
3	A'	3093	2962	32.98
4	A'	3084	2954	33.55
5	A'	3051	2922	16.60
6	A'	3033	2904	27.09
7	A'	2916	2793	135.07
8	A'	1496	1433	3.31
9	A'	1482	1419	5.88
10	A'	1471	1409	7.56
11	A'	1422	1362	3.71
12	A'	1375	1317	0.21
13	A'	1315	1259	0.99
14	A'	1283	1229	3.91
15	A'	1162	1113	5.74
16	A'	1069	1023	2.01
17	A'	1056	1011	8.87
18	A'	924	885	1.13
19	A'	867	830	15.14
20	A'	841	806	0.28
21	A'	769	736	76.43
22	A'	524	502	17.36
23	A'	423	405	5.79
24	A'	386	370	1.16
25	A'	241	231	0.88
26	A"	3104	2973	22.26
27	A"	3083	2953	74.82
28	A"	3052	2923	20.24
29	A"	2913	2789	27.53
30	A"	1489	1426	1.27
31	A"	1479	1417	0.55
32	A"	1461	1399	2.67
33	A"	1377	1319	0.39
34	A"	1357	1300	24.66
35	A"	1339	1282	10.29
36	A"	1291	1236	2.67
37	A"	1196	1145	12.30
38	A"	1162	1113	2.44
39	A"	1153	1105	7.03
40	A"	1074	1028	2.11
41	A"	973	932	0.60
42	A"	899	861	0.32
43	A"	813	778	0.26
44	A"	439	421	0.74
45	A"	244	234	0.41

Unscaled Zero Point Vibrational Energy (zpe) 34926.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33449.5 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 B1B95/6-31G(2df,p)

A	B	C
0.15294	0.14964	0.08590

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.317	0.000
H2	0.595	2.409	0.000
H3	1.705	1.047	0.000
C4	-0.015	0.746	1.253
C5	-0.015	0.746	-1.253
C6	-0.015	-0.775	-1.201
C7	-0.015	-0.775	1.201
N8	-0.702	-1.217	0.000
H9	-0.780	-2.226	0.000
H10	0.503	1.089	2.153
H11	0.503	1.089	-2.153
H12	-1.052	1.092	1.316
H13	-1.052	1.092	-1.316
H14	1.033	-1.129	-1.241
H15	1.033	-1.129	1.241
H16	-0.530	-1.187	-2.073
H17	-0.530	-1.187	2.073

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0936	1.0975	1.5255	1.5255	2.4996	2.4996	2.8678	3.8166	2.1697	2.1697	2.1567	2.1567	2.7704	2.7704	3.4555	3.4555
H2	1.0936		1.7578	2.1698	2.1698	3.4573	3.4573	3.8512	4.8343	2.5273	2.5273	2.4858	2.4858	3.7751	3.7751	4.3010	4.3010
H3	1.0975	1.7578		2.1497	2.1497	2.7785	2.7785	3.3043	4.1087	2.4666	2.4666	3.0559	3.0559	2.5933	2.5933	3.7797	3.7797
C4	1.5255	2.1698	2.1497		2.5066	2.8874	1.5223	2.4285	3.3148	1.0937	3.4628	1.0949	2.7924	3.2923	2.1486	3.8818	2.1626
C5	1.5255	2.1698	2.1497	2.5066		1.5223	2.8874	2.4285	3.3148	3.4628	1.0937	2.7924	1.0949	2.1486	3.2923	2.1626	3.8818
C6	2.4996	3.4573	2.7785	2.8874	1.5223		2.4016	1.4521	2.0323	3.8721	2.1566	3.3012	2.1391	1.1074	2.6811	1.0936	3.3394
C7	2.4996	3.4573	2.7785	1.5223	2.8874	2.4016		1.4521	2.0323	2.1566	3.8721	2.1391	3.3012	2.6811	1.1074	3.3394	1.0936
N8	2.8678	3.8512	3.3043	2.4285	2.4285	1.4521	1.4521		1.0114	3.3775	3.3775	2.6813	2.6813	2.1351	2.1351	2.0801	2.0801
H9	3.8166	4.8343	4.1087	3.3148	3.3148	2.0323	2.0323	1.0114		4.1557	4.1557	3.5799	3.5799	2.4555	2.4555	2.3316	2.3316
H10	2.1697	2.5273	2.4666	1.0937	3.4628	3.8721	2.1566	3.3775	4.1557		4.3065	1.7662	3.8021	4.0895	2.4563	4.9103	2.5016
H11	2.1697	2.5273	2.4666	3.4628	1.0937	2.1566	3.8721	3.3775	4.1557	4.3065		3.8021	1.7662	2.4563	4.0895	2.5016	4.9103
H12	2.1567	2.4858	3.0559	1.0949	2.7924	3.3012	2.1391	2.6813	3.5799	1.7662	3.8021		2.6324	3.9780	3.0478	4.1177	2.4581
H13	2.1567	2.4858	3.0559	2.7924	1.0949	2.1391	3.3012	2.6813	3.5799	3.8021	1.7662	2.6324		3.0478	3.9780	2.4581	4.1177
H14	2.7704	3.7751	2.5933	3.2923	2.1486	1.1074	2.6811	2.1351	2.4555	4.0895	2.4563	3.9780	3.0478		2.4826	1.7720	3.6649
H15	2.7704	3.7751	2.5933	2.1486	3.2923	2.6811	1.1074	2.1351	2.4555	2.4563	4.0895	3.0478	3.9780	2.4826		3.6649	1.7720
H16	3.4555	4.3010	3.7797	3.8818	2.1626	1.0936	3.3394	2.0801	2.3316	4.9103	2.5016	4.1177	2.4581	1.7720	3.6649		4.1456
H17	3.4555	4.3010	3.7797	2.1626	3.8818	3.3394	1.0936	2.0801	2.3316	2.5016	4.9103	2.4581	4.1177	3.6649	1.7720	4.1456

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.194	C1	C4	H10	110.784
C1	C4	H12	109.686	C1	C5	C6	110.194
C1	C5	H11	110.784	C1	C5	H13	109.686
H2	C1	H3	106.690	H2	C1	C4	110.796
H2	C1	C5	110.796	H3	C1	C4	108.987
H3	C1	C5	108.987	C4	C1	C5	110.478
C4	C7	N8	109.441	C4	C7	H15	108.555
C4	C7	H17	110.456	C5	C6	N8	109.441
C5	C6	H14	108.555	C5	C6	H16	110.456
C6	C5	H11	109.978	C6	C5	H13	108.529
C6	N8	C7	111.569	C6	N8	H9	109.876
C7	C4	H10	109.978	C7	C4	H12	108.529
C7	N8	H9	109.876	N8	C6	H14	112.364
N8	C6	H16	108.772	N8	C7	H15	112.364
N8	C7	H17	108.772	H10	C4	H12	107.604
H11	C5	H13	107.604	H14	C6	H16	107.236
H15	C7	H17	107.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	H	0.104
3	H	0.103
4	C	-0.197
5	C	-0.197
6	C	-0.155
7	C	-0.155
8	N	-0.326
9	H	0.228
10	H	0.101
11	H	0.101
12	H	0.115
13	H	0.115
14	H	0.081
15	H	0.081
16	H	0.106
17	H	0.106

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

	x	y	z	Total
	0.595	-0.472	0.000	0.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.337	-0.007	0.000
y	-0.007	-35.969	0.000
z	0.000	0.000	-37.548

Traceless
	x	y	z
x	-3.579	-0.007	0.000
y	-0.007	2.973	0.000
z	0.000	0.000	0.606

Polar
3z²-r²	1.212
x²-y²	-4.368
xy	-0.007
xz	0.000
yz	0.000

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

	x	y	z
x	8.007	0.334	0.000
y	0.334	9.071	0.000
z	0.000	0.000	9.497

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-251.783260
Energy at 298.15K	-251.797493
Nuclear repulsion energy	259.851857

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3379	0.42
2	A'	3096	2965	74.82
3	A'	3090	2959	34.21
4	A'	3086	2955	31.21
5	A'	3034	2906	38.03
6	A'	3029	2901	41.16
7	A'	3026	2898	20.34
8	A'	1488	1425	2.12
9	A'	1473	1410	8.40
10	A'	1472	1409	4.81
11	A'	1392	1333	5.50
12	A'	1375	1317	1.50
13	A'	1337	1280	0.10
14	A'	1276	1222	8.79
15	A'	1185	1135	2.81
16	A'	1056	1012	0.76
17	A'	1019	976	8.73
18	A'	928	889	4.14
19	A'	862	826	39.65
20	A'	832	796	0.94
21	A'	766	734	91.42
22	A'	528	506	2.19
23	A'	424	406	0.97
24	A'	376	360	5.14
25	A'	234	224	4.38
26	A"	3091	2960	16.61
27	A"	3085	2954	83.08
28	A"	3030	2902	5.24
29	A"	3023	2895	38.79
30	A"	1489	1426	8.35
31	A"	1469	1407	2.47
32	A"	1459	1398	2.75
33	A"	1377	1319	1.85
34	A"	1364	1306	2.62
35	A"	1338	1281	0.72
36	A"	1295	1240	0.85
37	A"	1222	1170	17.69
38	A"	1147	1099	13.78
39	A"	1114	1067	1.13
40	A"	1071	1026	2.45
41	A"	941	901	3.92
42	A"	890	853	0.27
43	A"	799	765	0.05
44	A"	444	425	0.80
45	A"	229	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34893.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33417.8 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 B1B95/6-31G(2df,p)

A	B	C
0.15164	0.14813	0.08556

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	1.312	0.000
H2	0.600	2.405	0.000
H3	1.711	1.044	0.000
C4	-0.009	0.741	1.255
C5	-0.009	0.741	-1.255
C6	-0.009	-0.786	-1.203
C7	-0.009	-0.786	1.203
N8	-0.615	-1.336	0.000
H9	-1.605	-1.114	0.000
H10	0.504	1.093	2.156
H11	0.504	1.093	-2.156
H12	-1.045	1.096	1.321
H13	-1.045	1.096	-1.321
H14	1.027	-1.146	-1.243
H15	1.027	-1.146	1.243
H16	-0.520	-1.205	-2.075
H17	-0.520	-1.205	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0936	1.0975	1.5262	1.5262	2.5058	2.5058	2.9332	3.3095	2.1715	2.1715	2.1570	2.1570	2.7809	2.7809	3.4643	3.4643
H2	1.0936		1.7565	2.1707	2.1707	3.4640	3.4640	3.9332	4.1524	2.5256	2.5256	2.4828	2.4828	3.7864	3.7864	4.3116	4.3116
H3	1.0975	1.7565		2.1500	2.1500	2.7844	2.7844	3.3274	3.9556	2.4710	2.4710	3.0565	3.0565	2.6092	2.6092	3.7865	3.7865
C4	1.5262	2.1707	2.1500		2.5091	2.8937	1.5281	2.5013	2.7499	1.0947	3.4664	1.0974	2.7985	3.2975	2.1534	3.8903	2.1731
C5	1.5262	2.1707	2.1500	2.5091		1.5281	2.8937	2.5013	2.7499	3.4664	1.0947	2.7985	1.0974	2.1534	3.2975	2.1731	3.8903
C6	2.5058	3.4640	2.7844	2.8937	1.5281		2.4066	1.4552	2.0252	3.8825	2.1675	3.3145	2.1517	1.0980	2.6809	1.0937	3.3441
C7	2.5058	3.4640	2.7844	1.5281	2.8937	2.4066		1.4552	2.0252	2.1675	3.8825	2.1517	3.3145	2.6809	1.0980	3.3441	1.0937
N8	2.9332	3.9332	3.3274	2.5013	2.5013	1.4552	1.4552		1.0145	3.4345	3.4345	2.8010	2.8010	2.0681	2.0681	2.0812	2.0812
H9	3.3095	4.1524	3.9556	2.7499	2.7499	2.0252	2.0252	1.0145		3.7364	3.7364	2.6347	2.6347	2.9108	2.9108	2.3432	2.3432
H10	2.1715	2.5256	2.4710	1.0947	3.4664	3.8825	2.1675	3.4345	3.7364		4.3114	1.7599	3.8059	4.1030	2.4737	4.9218	2.5165
H11	2.1715	2.5256	2.4710	3.4664	1.0947	2.1675	3.8825	3.4345	3.7364	4.3114		3.8059	1.7599	2.4737	4.1030	2.5165	4.9218
H12	2.1570	2.4828	3.0565	1.0974	2.7985	3.3145	2.1517	2.8010	2.6347	1.7599	3.8059		2.6413	3.9869	3.0546	4.1354	2.4781
H13	2.1570	2.4828	3.0565	2.7985	1.0974	2.1517	3.3145	2.8010	2.6347	3.8059	1.7599	2.6413		3.0546	3.9869	2.4781	4.1354
H14	2.7809	3.7864	2.6092	3.2975	2.1534	1.0980	2.6809	2.0681	2.9108	4.1030	2.4737	3.9869	3.0546		2.4855	1.7577	3.6611
H15	2.7809	3.7864	2.6092	2.1534	3.2975	2.6809	1.0980	2.0681	2.9108	2.4737	4.1030	3.0546	3.9869	2.4855		3.6611	1.7577
H16	3.4643	4.3116	3.7865	3.8903	2.1731	1.0937	3.3441	2.0812	2.3432	4.9218	2.5165	4.1354	2.4781	1.7577	3.6611		4.1498
H17	3.4643	4.3116	3.7865	2.1731	3.8903	3.3441	1.0937	2.0812	2.3432	2.5165	4.9218	2.4781	4.1354	3.6611	1.7577	4.1498

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.258	C1	C4	H10	110.826
C1	C4	H12	109.520	C1	C5	C6	110.258
C1	C5	H11	110.826	C1	C5	H13	109.520
H2	C1	H3	106.574	H2	C1	C4	110.825
H2	C1	C5	110.825	H3	C1	C4	108.965
H3	C1	C5	108.965	C4	C1	C5	110.572
C4	C7	N8	113.933	C4	C7	H15	109.073
C4	C7	H17	110.874	C5	C6	N8	113.933
C5	C6	H14	109.073	C5	C6	H16	110.874
C6	C5	H11	110.375	C6	C5	H13	108.975
C6	N8	C7	111.562	C6	N8	H9	108.864
C7	C4	H10	110.375	C7	C4	H12	108.975
C7	N8	H9	108.864	N8	C6	H14	107.369
N8	C6	H16	108.645	N8	C7	H15	107.369
N8	C7	H17	108.645	H10	C4	H12	106.805
H11	C5	H13	106.805	H14	C6	H16	106.639
H15	C7	H17	106.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	H	0.105
3	H	0.106
4	C	-0.217
5	C	-0.217
6	C	-0.161
7	C	-0.161
8	N	-0.314
9	H	0.221
10	H	0.103
11	H	0.103
12	H	0.100
13	H	0.100
14	H	0.112
15	H	0.112
16	H	0.108
17	H	0.108

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

	x	y	z	Total
	-0.264	1.042	0.000	1.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.425	-0.331	0.000
y	-0.331	-42.508	0.000
z	0.000	0.000	-37.550

Traceless
	x	y	z
x	3.604	-0.331	0.000
y	-0.331	-5.521	0.000
z	0.000	0.000	1.917

Polar
3z²-r²	3.833
x²-y²	6.083
xy	-0.331
xz	0.000
yz	0.000

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

	x	y	z
x	8.251	0.280	0.000
y	0.280	8.641	0.000
z	0.000	0.000	9.517

<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: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)