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 B3LYP/6-31G*

	hartrees
Energy at 0K	-251.904372
Energy at 298.15K	-251.918713
Nuclear repulsion energy	258.426379

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3357	2.38
2	A'	3090	2967	88.95
3	A'	3076	2954	7.03
4	A'	3072	2950	69.50
5	A'	3042	2922	12.91
6	A'	3022	2902	29.34
7	A'	2910	2795	152.22
8	A'	1538	1476	1.44
9	A'	1523	1462	5.10
10	A'	1513	1453	5.77
11	A'	1445	1388	6.28
12	A'	1400	1345	0.50
13	A'	1327	1274	0.44
14	A'	1302	1251	3.82
15	A'	1181	1134	5.70
16	A'	1074	1031	10.36
17	A'	1057	1015	1.40
18	A'	919	882	3.21
19	A'	880	845	12.71
20	A'	827	794	0.46
21	A'	781	750	84.43
22	A'	549	527	20.05
23	A'	436	419	7.51
24	A'	398	382	1.36
25	A'	247	237	1.33
26	A"	3084	2962	15.44
27	A"	3074	2952	95.58
28	A"	3043	2922	27.91
29	A"	2903	2787	28.28
30	A"	1525	1465	0.68
31	A"	1508	1448	0.27
32	A"	1499	1440	2.33
33	A"	1399	1344	0.81
34	A"	1381	1326	19.04
35	A"	1364	1309	18.30
36	A"	1308	1256	2.60
37	A"	1195	1148	5.79
38	A"	1180	1133	3.74
39	A"	1144	1099	17.79
40	A"	1070	1027	1.73
41	A"	992	952	0.81
42	A"	885	850	0.06
43	A"	828	796	0.54
44	A"	453	435	0.90
45	A"	247	237	0.45

Unscaled Zero Point Vibrational Energy (zpe) 35092.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33699.4 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 B3LYP/6-31G*

A	B	C
0.15035	0.14746	0.08431

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	1.334	0.000
H2	0.564	2.429	0.000
H3	1.707	1.088	0.000
C4	-0.014	0.751	1.265
C5	-0.014	0.751	-1.265
C6	-0.014	-0.781	-1.215
C7	-0.014	-0.781	1.215
N8	-0.697	-1.232	0.000
H9	-0.761	-2.248	0.000
H10	0.514	1.094	2.164
H11	0.514	1.094	-2.164
H12	-1.053	1.098	1.341
H13	-1.053	1.098	-1.341
H14	1.035	-1.140	-1.270
H15	1.035	-1.140	1.270
H16	-0.543	-1.192	-2.083
H17	-0.543	-1.192	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0973	1.1004	1.5369	1.5369	2.5241	2.5241	2.8910	3.8445	2.1806	2.1806	2.1684	2.1684	2.8094	2.8094	3.4796	3.4796
H2	1.0973		1.7620	2.1799	2.1799	3.4809	3.4809	3.8723	4.8613	2.5433	2.5433	2.4871	2.4871	3.8172	3.8172	4.3219	4.3219
H3	1.1004	1.7620		2.1630	2.1630	2.8167	2.8167	3.3410	4.1502	2.4712	2.4712	3.0688	3.0688	2.6512	2.6512	3.8214	3.8214
C4	1.5369	2.1799	2.1630		2.5303	2.9149	1.5330	2.4492	3.3394	1.0975	3.4865	1.0977	2.8267	3.3321	2.1621	3.9070	2.1735
C5	1.5369	2.1799	2.1630	2.5303		1.5330	2.9149	2.4492	3.3394	3.4865	1.0975	2.8267	1.0977	2.1621	3.3321	2.1735	3.9070
C6	2.5241	3.4809	2.8167	2.9149	1.5330		2.4292	1.4642	2.0456	3.8999	2.1671	3.3377	2.1508	1.1100	2.7209	1.0965	3.3648
C7	2.5241	3.4809	2.8167	1.5330	2.9149	2.4292		1.4642	2.0456	2.1671	3.8999	2.1508	3.3377	2.7209	1.1100	3.3648	1.0965
N8	2.8910	3.8723	3.3410	2.4492	2.4492	1.4642	1.4642		1.0178	3.3997	3.3997	2.7119	2.7119	2.1492	2.1492	2.0889	2.0889
H9	3.8445	4.8613	4.1502	3.3394	3.3394	2.0456	2.0456	1.0178		4.1805	4.1805	3.6163	3.6163	2.4633	2.4633	2.3453	2.3453
H10	2.1806	2.5433	2.4712	1.0975	3.4865	3.8999	2.1671	3.3997	4.1805		4.3279	1.7701	3.8391	4.1295	2.4613	4.9375	2.5199
H11	2.1806	2.5433	2.4712	3.4865	1.0975	2.1671	3.8999	3.3997	4.1805	4.3279		3.8391	1.7701	2.4613	4.1295	2.5199	4.9375
H12	2.1684	2.4871	3.0688	1.0977	2.8267	3.3377	2.1508	2.7119	3.6163	1.7701	3.8391		2.6815	4.0228	3.0611	4.1504	2.4608
H13	2.1684	2.4871	3.0688	2.8267	1.0977	2.1508	3.3377	2.7119	3.6163	3.8391	1.7701	2.6815		3.0611	4.0228	2.4608	4.1504
H14	2.8094	3.8172	2.6512	3.3321	2.1621	1.1100	2.7209	2.1492	2.4633	4.1295	2.4613	4.0228	3.0611		2.5405	1.7756	3.7062
H15	2.8094	3.8172	2.6512	2.1621	3.3321	2.7209	1.1100	2.1492	2.4633	2.4613	4.1295	3.0611	4.0228	2.5405		3.7062	1.7756
H16	3.4796	4.3219	3.8214	3.9070	2.1735	1.0965	3.3648	2.0889	2.3453	4.9375	2.5199	4.1504	2.4608	1.7756	3.7062		4.1657
H17	3.4796	4.3219	3.8214	2.1735	3.9070	3.3648	1.0965	2.0889	2.3453	2.5199	4.9375	2.4608	4.1504	3.7062	1.7756	4.1657

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.615	C1	C4	H10	110.626
C1	C4	H12	109.657	C1	C5	C6	110.615
C1	C5	H11	110.626	C1	C5	H13	109.657
H2	C1	H3	106.595	H2	C1	C4	110.582
H2	C1	C5	110.582	H3	C1	C4	109.078
H3	C1	C5	109.078	C4	C1	C5	110.811
C4	C7	N8	109.586	C4	C7	H15	108.724
C4	C7	H17	110.393	C5	C6	N8	109.586
C5	C6	H14	108.724	C5	C6	H16	110.393
C6	C5	H11	109.833	C6	C5	H13	108.555
C6	N8	C7	112.102	C6	N8	H9	109.702
C7	C4	H10	109.833	C7	C4	H12	108.555
C7	N8	H9	109.702	N8	C6	H14	112.484
N8	C6	H16	108.466	N8	C7	H15	112.484
N8	C7	H17	108.466	H10	C4	H12	107.477
H11	C5	H13	107.477	H14	C6	H16	107.162
H15	C7	H17	107.162

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.264
2	H	0.132
3	H	0.126
4	C	-0.249
5	C	-0.249
6	C	-0.128
7	C	-0.128
8	N	-0.545
9	H	0.293
10	H	0.127
11	H	0.127
12	H	0.140
13	H	0.140
14	H	0.105
15	H	0.105
16	H	0.133
17	H	0.133

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

	x	y	z	Total
	0.696	-0.497	0.000	0.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.029	-0.116	0.000
y	-0.116	-36.232	0.000
z	0.000	0.000	-37.911

Traceless
	x	y	z
x	-3.957	-0.116	0.000
y	-0.116	3.238	0.000
z	0.000	0.000	0.720

Polar
3z²-r²	1.440
x²-y²	-4.797
xy	-0.116
xz	0.000
yz	0.000

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

	x	y	z
x	7.804	0.320	0.000
y	0.320	8.785	0.000
z	0.000	0.000	9.237

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-251.903855
Energy at 298.15K	-251.898476
Nuclear repulsion energy	257.865236

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 B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*

A	B	C
0.14924	0.14569	0.08391

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	1.330	0.000
H2	0.573	2.426	0.000
H3	1.713	1.083	0.000
C4	-0.009	0.747	1.266
C5	-0.009	0.747	-1.266
C6	-0.009	-0.791	-1.217
C7	-0.009	-0.791	1.217
N8	-0.605	-1.356	0.000
H9	-1.604	-1.151	0.000
H10	0.513	1.098	2.166
H11	0.513	1.098	-2.166
H12	-1.047	1.104	1.342
H13	-1.047	1.104	-1.342
H14	1.028	-1.155	-1.272
H15	1.028	-1.155	1.272
H16	-0.536	-1.208	-2.083
H17	-0.536	-1.208	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0973	1.1005	1.5372	1.5372	2.5305	2.5305	2.9609	3.3461	2.1824	2.1824	2.1682	2.1682	2.8190	2.8190	3.4884	3.4884
H2	1.0973		1.7609	2.1809	2.1809	3.4881	3.4881	3.9607	4.1872	2.5412	2.5412	2.4844	2.4844	3.8271	3.8271	4.3331	4.3331
H3	1.1005	1.7609		2.1631	2.1631	2.8212	2.8212	3.3648	3.9996	2.4765	2.4765	3.0692	3.0692	2.6645	2.6645	3.8274	3.8274
C4	1.5372	2.1809	2.1631		2.5310	2.9205	1.5393	2.5260	2.7840	1.0984	3.4888	1.1006	2.8296	3.3370	2.1665	3.9137	2.1844
C5	1.5372	2.1809	2.1631	2.5310		1.5393	2.9205	2.5260	2.7840	3.4888	1.0984	2.8296	1.1006	2.1665	3.3370	2.1844	3.9137
C6	2.5305	3.4881	2.8212	2.9205	1.5393		2.4337	1.4679	2.0387	3.9099	2.1780	3.3498	2.1650	1.1000	2.7209	1.0966	3.3678
C7	2.5305	3.4881	2.8212	1.5393	2.9205	2.4337		1.4679	2.0387	2.1780	3.9099	2.1650	3.3498	2.7209	1.1000	3.3678	1.0966
N8	2.9609	3.9607	3.3648	2.5260	2.5260	1.4679	1.4679		1.0205	3.4591	3.4591	2.8375	2.8375	2.0796	2.0796	2.0896	2.0896
H9	3.3461	4.1872	3.9996	2.7840	2.7840	2.0387	2.0387	1.0205		3.7728	3.7728	2.6831	2.6831	2.9236	2.9236	2.3420	2.3420
H10	2.1824	2.5412	2.4765	1.0984	3.4888	3.9099	2.1780	3.4591	3.7728		4.3325	1.7640	3.8397	4.1434	2.4783	4.9476	2.5353
H11	2.1824	2.5412	2.4765	3.4888	1.0984	2.1780	3.9099	3.4591	3.7728	4.3325		3.8397	1.7640	2.4783	4.1434	2.5353	4.9476
H12	2.1682	2.4844	3.0692	1.1006	2.8296	3.3498	2.1650	2.8375	2.6831	1.7640	3.8397		2.6848	4.0309	3.0684	4.1648	2.4818
H13	2.1682	2.4844	3.0692	2.8296	1.1006	2.1650	3.3498	2.8375	2.6831	3.8397	1.7640	2.6848		3.0684	4.0309	2.4818	4.1648
H14	2.8190	3.8271	2.6645	3.3370	2.1665	1.1000	2.7209	2.0796	2.9236	4.1434	2.4783	4.0309	3.0684		2.5450	1.7621	3.7025
H15	2.8190	3.8271	2.6645	2.1665	3.3370	2.7209	1.1000	2.0796	2.9236	2.4783	4.1434	3.0684	4.0309	2.5450		3.7025	1.7621
H16	3.4884	4.3331	3.8274	3.9137	2.1844	1.0966	3.3678	2.0896	2.3420	4.9476	2.5353	4.1648	2.4818	1.7621	3.7025		4.1665
H17	3.4884	4.3331	3.8274	2.1844	3.9137	3.3678	1.0966	2.0896	2.3420	2.5353	4.9476	2.4818	4.1648	3.7025	1.7621	4.1665

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.672	C1	C4	H10	110.688
C1	C4	H12	109.449	C1	C5	C6	110.672
C1	C5	H11	110.688	C1	C5	H13	109.449
H2	C1	H3	106.496	H2	C1	C4	110.644
H2	C1	C5	110.644	H3	C1	C4	109.058
H3	C1	C5	109.058	C4	C1	C5	110.821
C4	C7	N8	114.252	C4	C7	H15	109.212
C4	C7	H17	110.812	C5	C6	N8	114.252
C5	C6	H14	109.212	C5	C6	H16	110.812
C6	C5	H11	110.199	C6	C5	H13	109.056
C6	N8	C7	111.982	C6	N8	H9	108.686
C7	C4	H10	110.199	C7	C4	H12	109.056
C7	N8	H9	108.686	N8	C6	H14	107.291
N8	C6	H16	108.267	N8	C7	H15	107.291
N8	C7	H17	108.267	H10	C4	H12	106.679
H11	C5	H13	106.679	H14	C6	H16	106.682
H15	C7	H17	106.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	H	0.132
3	H	0.129
4	C	-0.260
5	C	-0.260
6	C	-0.145
7	C	-0.145
8	N	-0.525
9	H	0.285
10	H	0.128
11	H	0.128
12	H	0.122
13	H	0.122
14	H	0.137
15	H	0.137
16	H	0.136
17	H	0.136

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

	x	y	z	Total
	-0.289	1.149	0.000	1.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.791	-0.276	0.000
y	-0.276	-43.341	0.000
z	0.000	0.000	-37.874

Traceless
	x	y	z
x	3.817	-0.276	0.000
y	-0.276	-6.008	0.000
z	0.000	0.000	2.191

Polar
3z²-r²	4.383
x²-y²	6.550
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	8.108	0.265	0.000
y	0.265	8.305	0.000
z	0.000	0.000	9.253

<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: B3LYP/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)