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 HF/6-311G*

	hartrees
Energy at 0K	-250.235273
Energy at 298.15K	-250.250009
Nuclear repulsion energy	260.068012

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3420	0.60
2	A'	3225	2916	148.49
3	A'	3218	2911	23.22
4	A'	3205	2899	107.49
5	A'	3177	2873	9.55
6	A'	3157	2856	36.91
7	A'	3083	2788	176.36
8	A'	1655	1497	1.83
9	A'	1633	1477	4.38
10	A'	1620	1465	5.24
11	A'	1570	1420	4.61
12	A'	1516	1371	0.16
13	A'	1433	1296	2.15
14	A'	1401	1267	4.36
15	A'	1281	1158	8.05
16	A'	1155	1044	16.20
17	A'	1123	1016	0.65
18	A'	973	880	7.94
19	A'	948	857	18.79
20	A'	871	788	1.24
21	A'	856	774	76.79
22	A'	587	531	22.61
23	A'	463	419	8.12
24	A'	424	384	1.75
25	A'	259	234	2.33
26	A"	3218	2911	77.51
27	A"	3212	2905	92.75
28	A"	3177	2874	43.59
29	A"	3074	2780	22.96
30	A"	1653	1495	4.06
31	A"	1631	1475	1.11
32	A"	1612	1458	3.24
33	A"	1518	1373	0.79
34	A"	1500	1356	31.48
35	A"	1478	1337	7.37
36	A"	1408	1273	2.36
37	A"	1288	1165	4.67
38	A"	1273	1152	5.66
39	A"	1242	1123	17.11
40	A"	1133	1024	1.64
41	A"	1062	960	0.84
42	A"	938	849	0.04
43	A"	890	805	0.63
44	A"	482	436	1.00
45	A"	263	238	0.33

Unscaled Zero Point Vibrational Energy (zpe) 37332.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33763.5 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 HF/6-311G*

A	B	C
0.15201	0.14917	0.08508

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.628	1.331	0.000
H2	0.547	2.414	0.000
H3	1.693	1.101	0.000
C4	-0.015	0.747	1.260
C5	-0.015	0.747	-1.260
C6	-0.015	-0.778	-1.210
C7	-0.015	-0.778	1.210
N8	-0.680	-1.231	0.000
H9	-0.750	-2.226	0.000
H10	0.508	1.088	2.148
H11	0.508	1.088	-2.148
H12	-1.043	1.091	1.339
H13	-1.043	1.091	-1.339
H14	1.017	-1.140	-1.273
H15	1.017	-1.140	1.273
H16	-0.546	-1.180	-2.066
H17	-0.546	-1.180	2.066

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0861	1.0892	1.5303	1.5303	2.5149	2.5149	2.8764	3.8146	2.1653	2.1653	2.1549	2.1549	2.8067	2.8067	3.4572	3.4572
H2	1.0861		1.7427	2.1639	2.1639	3.4594	3.4594	3.8459	4.8179	2.5249	2.5249	2.4641	2.4641	3.8043	3.8043	4.2871	4.2871
H3	1.0892	1.7427		2.1517	2.1517	2.8126	2.8126	3.3265	4.1274	2.4532	2.4532	3.0459	3.0459	2.6643	2.6643	3.8057	3.8057
C4	1.5303	2.1639	2.1517		2.5191	2.9023	1.5252	2.4370	3.3111	1.0866	3.4647	1.0867	2.8156	3.3224	2.1510	3.8800	2.1549
C5	1.5303	2.1639	2.1517	2.5191		1.5252	2.9023	2.4370	3.3111	3.4647	1.0866	2.8156	1.0867	2.1510	3.3224	2.1549	3.8800
C6	2.5149	3.4594	2.8126	2.9023	1.5252		2.4205	1.4532	2.0255	3.8775	2.1528	3.3238	2.1366	1.0959	2.7133	1.0847	3.3437
C7	2.5149	3.4594	2.8126	1.5252	2.9023	2.4205		1.4532	2.0255	2.1528	3.8775	2.1366	3.3238	2.7133	1.0959	3.3437	1.0847
N8	2.8764	3.8459	3.3265	2.4370	2.4370	1.4532	1.4532		0.9975	3.3770	3.3770	2.7051	2.7051	2.1229	2.1229	2.0713	2.0713
H9	3.8146	4.8179	4.1274	3.3111	3.3111	2.0255	2.0255	0.9975		4.1451	4.1451	3.5892	3.5892	2.4334	2.4334	2.3252	2.3252
H10	2.1653	2.5249	2.4532	1.0866	3.4647	3.8775	2.1528	3.3770	4.1451		4.2967	1.7498	3.8169	4.1142	2.4475	4.9008	2.5022
H11	2.1653	2.5249	2.4532	3.4647	1.0866	2.1528	3.8775	3.3770	4.1451	4.2967		3.8169	1.7498	2.4475	4.1142	2.5022	4.9008
H12	2.1549	2.4641	3.0459	1.0867	2.8156	3.3238	2.1366	2.7051	3.5892	1.7498	3.8169		2.6782	4.0055	3.0376	4.1232	2.4356
H13	2.1549	2.4641	3.0459	2.8156	1.0867	2.1366	3.3238	2.7051	3.5892	3.8169	1.7498	2.6782		3.0376	4.0055	2.4356	4.1232
H14	2.8067	3.8043	2.6643	3.3224	2.1510	1.0959	2.7133	2.1229	2.4334	4.1142	2.4475	4.0055	3.0376		2.5453	1.7537	3.6871
H15	2.8067	3.8043	2.6643	2.1510	3.3224	2.7133	1.0959	2.1229	2.4334	2.4475	4.1142	3.0376	4.0055	2.5453		3.6871	1.7537
H16	3.4572	4.2871	3.8057	3.8800	2.1549	1.0847	3.3437	2.0713	2.3252	4.9008	2.5022	4.1232	2.4356	1.7537	3.6871		4.1328
H17	3.4572	4.2871	3.8057	2.1549	3.8800	3.3437	1.0847	2.0713	2.3252	2.5022	4.9008	2.4356	4.1232	3.6871	1.7537	4.1328

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.787	C1	C4	H10	110.525
C1	C4	H12	109.692	C1	C5	C6	110.787
C1	C5	H11	110.525	C1	C5	H13	109.692
H2	C1	H3	106.473	H2	C1	C4	110.444
H2	C1	C5	110.444	H3	C1	C4	109.294
H3	C1	C5	109.294	C4	C1	C5	110.785
C4	C7	N8	109.798	C4	C7	H15	109.205
C4	C7	H17	110.175	C5	C6	N8	109.798
C5	C6	H14	109.205	C5	C6	H16	110.175
C6	C5	H11	109.890	C6	C5	H13	108.615
C6	N8	C7	112.784	C6	N8	H9	110.091
C7	C4	H10	109.890	C7	C4	H12	108.615
C7	N8	H9	110.091	N8	C6	H14	112.013
N8	C6	H16	108.538	N8	C7	H15	112.013
N8	C7	H17	108.538	H10	C4	H12	107.245
H11	C5	H13	107.245	H14	C6	H16	107.070
H15	C7	H17	107.070

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.430
2	H	0.211
3	H	0.197
4	C	-0.392
5	C	-0.392
6	C	-0.236
7	C	-0.236
8	N	-0.631
9	H	0.320
10	H	0.204
11	H	0.204
12	H	0.210
13	H	0.210
14	H	0.175
15	H	0.175
16	H	0.206
17	H	0.206

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

	x	y	z	Total
	0.827	-0.502	0.000	0.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.731	-0.302	0.000
y	-0.302	-36.958	0.000
z	0.000	0.000	-38.429

Traceless
	x	y	z
x	-4.037	-0.302	0.000
y	-0.302	3.121	0.000
z	0.000	0.000	0.916

Polar
3z²-r²	1.831
x²-y²	-4.772
xy	-0.302
xz	0.000
yz	0.000

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

	x	y	z
x	7.856	0.239	0.000
y	0.239	8.709	0.000
z	0.000	0.000	9.108

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-250.233570
Energy at 298.15K	-250.248268
Nuclear repulsion energy	259.680794

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3396	1.28
2	A'	3227	2919	101.55
3	A'	3209	2902	126.68
4	A'	3205	2898	79.09
5	A'	3177	2873	54.91
6	A'	3159	2857	35.28
7	A'	3155	2853	29.56
8	A'	1643	1486	1.80
9	A'	1628	1472	6.07
10	A'	1621	1466	4.56
11	A'	1535	1388	9.58
12	A'	1515	1371	0.66
13	A'	1461	1322	0.23
14	A'	1395	1261	10.75
15	A'	1301	1176	3.36
16	A'	1132	1023	3.01
17	A'	1091	987	12.93
18	A'	982	888	19.70
19	A'	937	847	36.07
20	A'	869	786	10.32
21	A'	844	763	96.01
22	A'	598	541	1.92
23	A'	468	423	1.16
24	A'	413	374	6.39
25	A'	256	231	4.74
26	A"	3224	2915	75.61
27	A"	3199	2893	124.47
28	A"	3171	2868	6.16
29	A"	3151	2850	25.86
30	A"	1649	1492	14.54
31	A"	1624	1469	2.36
32	A"	1613	1458	3.18
33	A"	1515	1370	0.53
34	A"	1505	1361	3.00
35	A"	1474	1333	1.19
36	A"	1410	1276	0.59
37	A"	1323	1196	13.40
38	A"	1233	1115	26.94
39	A"	1214	1098	0.46
40	A"	1132	1024	2.57
41	A"	1031	932	4.17
42	A"	933	843	0.06
43	A"	876	792	0.32
44	A"	486	440	0.69
45	A"	252	228	0.11

Unscaled Zero Point Vibrational Energy (zpe) 37293.0 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33727.8 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 HF/6-311G*

A	B	C
0.15090	0.14788	0.08495

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.324	0.000
H2	0.565	2.407	0.000
H3	1.701	1.086	0.000
C4	-0.009	0.741	1.260
C5	-0.009	0.741	-1.260
C6	-0.009	-0.789	-1.211
C7	-0.009	-0.789	1.211
N8	-0.601	-1.337	0.000
H9	-1.585	-1.164	0.000
H10	0.509	1.087	2.151
H11	0.509	1.087	-2.151
H12	-1.035	1.097	1.339
H13	-1.035	1.097	-1.339
H14	1.015	-1.152	-1.272
H15	1.015	-1.152	1.272
H16	-0.533	-1.201	-2.066
H17	-0.533	-1.201	2.066

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0860	1.0891	1.5311	1.5311	2.5198	2.5198	2.9354	3.3359	2.1674	2.1674	2.1548	2.1548	2.8092	2.8092	3.4663	3.4663
H2	1.0860		1.7421	2.1662	2.1662	3.4661	3.4661	3.9222	4.1684	2.5242	2.5242	2.4638	2.4638	3.8068	3.8068	4.3007	4.3007
H3	1.0891	1.7421		2.1513	2.1513	2.8117	2.8117	3.3423	3.9821	2.4585	2.4585	3.0461	3.0461	2.6646	2.6646	3.8068	3.8068
C4	1.5311	2.1662	2.1513		2.5195	2.9063	1.5313	2.5018	2.7750	1.0871	3.4668	1.0895	2.8165	3.3233	2.1525	3.8872	2.1675
C5	1.5311	2.1662	2.1513	2.5195		1.5313	2.9063	2.5018	2.7750	3.4668	1.0871	2.8165	1.0895	2.1525	3.3233	2.1675	3.8872
C6	2.5198	3.4661	2.8117	2.9063	1.5313		2.4218	1.4551	2.0226	3.8844	2.1615	3.3337	2.1516	1.0876	2.7101	1.0847	3.3444
C7	2.5198	3.4661	2.8117	1.5313	2.9063	2.4218		1.4551	2.0226	2.1615	3.8844	2.1516	3.3337	2.7101	1.0876	3.3444	1.0847
N8	2.9354	3.9222	3.3423	2.5018	2.5018	1.4551	1.4551		0.9994	3.4258	3.4258	2.8123	2.8123	2.0646	2.0646	2.0719	2.0719
H9	3.3359	4.1684	3.9821	2.7750	2.7750	2.0226	2.0226	0.9994		3.7521	3.7521	2.6844	2.6844	2.8943	2.8943	2.3188	2.3188
H10	2.1674	2.5242	2.4585	1.0871	3.4668	3.8844	2.1615	3.4258	3.7521		4.3012	1.7454	3.8160	4.1214	2.4580	4.9097	2.5159
H11	2.1674	2.5242	2.4585	3.4668	1.0871	2.1615	3.8844	3.4258	3.7521	4.3012		3.8160	1.7454	2.4580	4.1214	2.5159	4.9097
H12	2.1548	2.4638	3.0461	1.0895	2.8165	3.3337	2.1516	2.8123	2.6844	1.7454	3.8160		2.6773	4.0100	3.0444	4.1385	2.4624
H13	2.1548	2.4638	3.0461	2.8165	1.0895	2.1516	3.3337	2.8123	2.6844	3.8160	1.7454	2.6773		3.0444	4.0100	2.4624	4.1385
H14	2.8092	3.8068	2.6646	3.3233	2.1525	1.0876	2.7101	2.0646	2.8943	4.1214	2.4580	4.0100	3.0444		2.5444	1.7405	3.6803
H15	2.8092	3.8068	2.6646	2.1525	3.3233	2.7101	1.0876	2.0646	2.8943	2.4580	4.1214	3.0444	4.0100	2.5444		3.6803	1.7405
H16	3.4663	4.3007	3.8068	3.8872	2.1675	1.0847	3.3444	2.0719	2.3188	4.9097	2.5159	4.1385	2.4624	1.7405	3.6803		4.1326
H17	3.4663	4.3007	3.8068	2.1675	3.8872	3.3444	1.0847	2.0719	2.3188	2.5159	4.9097	2.4624	4.1385	3.6803	1.7405	4.1326

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.729	C1	C4	H10	110.603
C1	C4	H12	109.465	C1	C5	C6	110.729
C1	C5	H11	110.603	C1	C5	H13	109.465
H2	C1	H3	106.437	H2	C1	C4	110.567
H2	C1	C5	110.567	H3	C1	C4	109.218
H3	C1	C5	109.218	C4	C1	C5	110.723
C4	C7	N8	113.773	C4	C7	H15	109.384
C4	C7	H17	110.741	C5	C6	N8	113.773
C5	C6	H14	109.384	C5	C6	H16	110.741
C6	C5	H11	110.124	C6	C5	H13	109.204
C6	N8	C7	112.644	C6	N8	H9	109.582
C7	C4	H10	110.124	C7	C4	H12	109.204
C7	N8	H9	109.582	N8	C6	H14	107.698
N8	C6	H16	108.451	N8	C7	H15	107.698
N8	C7	H17	108.451	H10	C4	H12	106.618
H11	C5	H13	106.618	H14	C6	H16	106.497
H15	C7	H17	106.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	H	0.211
3	H	0.200
4	C	-0.405
5	C	-0.405
6	C	-0.263
7	C	-0.263
8	N	-0.593
9	H	0.304
10	H	0.208
11	H	0.208
12	H	0.191
13	H	0.191
14	H	0.207
15	H	0.207
16	H	0.213
17	H	0.213

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

	x	y	z	Total
	-0.280	1.219	0.000	1.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.288	-0.316	0.000
y	-0.316	-44.399	0.000
z	0.000	0.000	-38.378

Traceless
	x	y	z
x	4.100	-0.316	0.000
y	-0.316	-6.566	0.000
z	0.000	0.000	2.466

Polar
3z²-r²	4.932
x²-y²	7.111
xy	-0.316
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	0.200	0.000
y	0.200	8.305	0.000
z	0.000	0.000	9.113

<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: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)