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/CEP-31G*

	hartrees
Energy at 0K	-43.518438
Energy at 298.15K	-43.533093
Nuclear repulsion energy	145.071141

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3390	0.59
2	A'	3275	2941	216.21
3	A'	3259	2926	9.36
4	A'	3245	2914	99.85
5	A'	3221	2893	32.59
6	A'	3199	2873	43.60
7	A'	3139	2819	196.90
8	A'	1653	1484	1.65
9	A'	1633	1467	3.00
10	A'	1615	1450	4.98
11	A'	1571	1410	7.76
12	A'	1510	1356	2.15
13	A'	1421	1276	1.68
14	A'	1389	1247	5.10
15	A'	1270	1140	9.36
16	A'	1146	1029	19.35
17	A'	1122	1008	1.77
18	A'	966	868	3.85
19	A'	945	849	32.50
20	A'	872	783	1.05
21	A'	864	776	63.26
22	A'	576	517	18.74
23	A'	455	409	7.22
24	A'	422	379	1.84
25	A'	257	231	2.47
26	A"	3266	2933	1.78
27	A"	3252	2920	174.06
28	A"	3217	2889	75.14
29	A"	3132	2812	29.71
30	A"	1647	1479	3.37
31	A"	1618	1453	0.18
32	A"	1608	1444	3.81
33	A"	1521	1366	0.02
34	A"	1500	1347	46.40
35	A"	1466	1316	2.31
36	A"	1394	1252	2.79
37	A"	1274	1144	3.06
38	A"	1264	1135	10.88
39	A"	1241	1114	10.63
40	A"	1132	1016	2.25
41	A"	1043	937	1.13
42	A"	941	845	0.05
43	A"	877	788	0.36
44	A"	470	423	1.04
45	A"	259	232	0.44

Unscaled Zero Point Vibrational Energy (zpe) 37459.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33638.8 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/CEP-31G*

A	B	C
0.15050	0.14691	0.08414

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	1.340	0.000
H2	0.556	2.429	0.000
H3	1.701	1.098	0.000
C4	-0.022	0.755	1.266
C5	-0.022	0.755	-1.266
C6	-0.022	-0.781	-1.214
C7	-0.022	-0.781	1.214
N8	-0.705	-1.234	0.000
H9	-0.757	-2.238	0.000
H10	0.506	1.093	2.161
H11	0.506	1.093	-2.161
H12	-1.054	1.102	1.339
H13	-1.054	1.102	-1.339
H14	1.016	-1.145	-1.262
H15	1.016	-1.145	1.262
H16	-0.549	-1.186	-2.079
H17	-0.549	-1.186	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0918	1.0944	1.5411	1.5411	2.5311	2.5311	2.9016	3.8391	2.1784	2.1784	2.1678	2.1678	2.8132	2.8132	3.4789	3.4789
H2	1.0918		1.7559	2.1771	2.1771	3.4810	3.4810	3.8742	4.8484	2.5409	2.5409	2.4795	2.4795	3.8181	3.8181	4.3141	4.3141
H3	1.0944	1.7559		2.1652	2.1652	2.8241	2.8241	3.3507	4.1440	2.4690	2.4690	3.0634	3.0634	2.6632	2.6632	3.8213	3.8213
C4	1.5411	2.1771	2.1652		2.5319	2.9177	1.5372	2.4546	3.3318	1.0922	3.4833	1.0917	2.8235	3.3279	2.1646	3.9028	2.1691
C5	1.5411	2.1771	2.1652	2.5319		1.5372	2.9177	2.4546	3.3318	3.4833	1.0922	2.8235	1.0917	2.1646	3.3279	2.1691	3.9028
C6	2.5311	3.4810	2.8241	2.9177	1.5372		2.4289	1.4651	2.0340	3.8964	2.1648	3.3364	2.1511	1.1005	2.7094	1.0904	3.3597
C7	2.5311	3.4810	2.8241	1.5372	2.9177	2.4289		1.4651	2.0340	2.1648	3.8964	2.1511	3.3364	2.7094	1.1005	3.3597	1.0904
N8	2.9016	3.8742	3.3507	2.4546	2.4546	1.4651	1.4651		1.0054	3.3983	3.3983	2.7147	2.7147	2.1357	2.1357	2.0852	2.0852
H9	3.8391	4.8484	4.1440	3.3318	3.3318	2.0340	2.0340	1.0054		4.1663	4.1663	3.6102	3.6102	2.4353	2.4353	2.3392	2.3392
H10	2.1784	2.5409	2.4690	1.0922	3.4833	3.8964	2.1648	3.3983	4.1663		4.3210	1.7633	3.8315	4.1206	2.4648	4.9273	2.5125
H11	2.1784	2.5409	2.4690	3.4833	1.0922	2.1648	3.8964	3.3983	4.1663	4.3210		3.8315	1.7633	2.4648	4.1206	2.5125	4.9273
H12	2.1678	2.4795	3.0634	1.0917	2.8235	3.3364	2.1511	2.7147	3.6102	1.7633	3.8315		2.6779	4.0120	3.0558	4.1434	2.4564
H13	2.1678	2.4795	3.0634	2.8235	1.0917	2.1511	3.3364	2.7147	3.6102	3.8315	1.7633	2.6779		3.0558	4.0120	2.4564	4.1434
H14	2.8132	3.8181	2.6632	3.3279	2.1646	1.1005	2.7094	2.1357	2.4353	4.1206	2.4648	4.0120	3.0558		2.5236	1.7662	3.6894
H15	2.8132	3.8181	2.6632	2.1646	3.3279	2.7094	1.1005	2.1357	2.4353	2.4648	4.1206	3.0558	4.0120	2.5236		3.6894	1.7662
H16	3.4789	4.3141	3.8213	3.9028	2.1691	1.0904	3.3597	2.0852	2.3392	4.9273	2.5125	4.1434	2.4564	1.7662	3.6894		4.1576
H17	3.4789	4.3141	3.8213	2.1691	3.9028	3.3597	1.0904	2.0852	2.3392	2.5125	4.9273	2.4564	4.1434	3.6894	1.7662	4.1576

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.620	C1	C4	H10	110.471
C1	C4	H12	109.669	C1	C5	C6	110.620
C1	C5	H11	110.471	C1	C5	H13	109.669
H2	C1	H3	106.877	H2	C1	C4	110.399
H2	C1	C5	110.399	H3	C1	C4	109.313
H3	C1	C5	109.313	C4	C1	C5	110.462
C4	C7	N8	109.665	C4	C7	H15	109.180
C4	C7	H17	110.122	C5	C6	N8	109.665
C5	C6	H14	109.180	C5	C6	H16	110.122
C6	C5	H11	109.681	C6	C5	H13	108.639
C6	N8	C7	111.981	C6	N8	H9	109.433
C7	C4	H10	109.681	C7	C4	H12	108.639
C7	N8	H9	109.433	N8	C6	H14	111.922
N8	C6	H16	108.476	N8	C7	H15	111.922
N8	C7	H17	108.476	H10	C4	H12	107.694
H11	C5	H13	107.694	H14	C6	H16	107.444
H15	C7	H17	107.444

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.190
2	H	0.135
3	H	0.071
4	C	-0.156
5	C	-0.156
6	C	-0.193
7	C	-0.193
8	N	-0.449
9	H	0.290
10	H	0.123
11	H	0.123
12	H	0.083
13	H	0.083
14	H	0.064
15	H	0.064
16	H	0.150
17	H	0.150

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

	x	y	z	Total
	1.022	-0.473	0.000	1.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.282	-0.618	0.000
y	-0.618	-36.496	0.000
z	0.000	0.000	-38.056

Traceless
	x	y	z
x	-4.007	-0.618	0.000
y	-0.618	3.173	0.000
z	0.000	0.000	0.833

Polar
3z²-r²	1.667
x²-y²	-4.786
xy	-0.618
xz	0.000
yz	0.000

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

	x	y	z
x	7.172	0.340	0.000
y	0.340	8.365	0.000
z	0.000	0.000	8.623

<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/CEP-31G*

	hartrees
Energy at 0K	-43.516072
Energy at 298.15K	-43.530692
Nuclear repulsion energy	145.006811

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3370	1.34
2	A'	3273	2939	200.88
3	A'	3254	2923	101.10
4	A'	3245	2914	58.07
5	A'	3223	2894	55.27
6	A'	3207	2880	44.14
7	A'	3196	2870	55.17
8	A'	1642	1474	1.07
9	A'	1626	1460	3.57
10	A'	1615	1450	5.86
11	A'	1536	1379	15.43
12	A'	1511	1356	2.14
13	A'	1448	1300	0.56
14	A'	1384	1243	11.65
15	A'	1289	1157	2.93
16	A'	1125	1010	2.05
17	A'	1092	980	17.07
18	A'	975	876	15.23
19	A'	937	841	59.99
20	A'	867	779	5.43
21	A'	852	765	72.46
22	A'	587	527	2.69
23	A'	459	412	0.96
24	A'	410	368	6.55
25	A'	254	228	5.31
26	A"	3267	2934	31.94
27	A"	3242	2911	153.71
28	A"	3218	2890	43.45
29	A"	3197	2871	40.59
30	A"	1636	1469	17.32
31	A"	1623	1457	2.05
32	A"	1610	1446	2.05
33	A"	1520	1365	0.04
34	A"	1500	1347	4.23
35	A"	1462	1313	0.98
36	A"	1396	1254	0.75
37	A"	1316	1181	15.02
38	A"	1235	1109	24.98
39	A"	1200	1078	0.26
40	A"	1132	1017	3.10
41	A"	1014	911	5.07
42	A"	936	841	0.05
43	A"	864	776	0.02
44	A"	480	431	0.85
45	A"	248	223	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37425.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33607.7 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/CEP-31G*

A	B	C
0.14938	0.14566	0.08400

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	1.331	0.000
H2	0.579	2.420	0.000
H3	1.715	1.082	0.000
C4	-0.009	0.747	1.266
C5	-0.009	0.747	-1.266
C6	-0.009	-0.795	-1.216
C7	-0.009	-0.795	1.216
N8	-0.615	-1.348	0.000
H9	-1.599	-1.137	0.000
H10	0.515	1.088	2.162
H11	0.515	1.088	-2.162
H12	-1.040	1.107	1.340
H13	-1.040	1.107	-1.340
H14	1.020	-1.159	-1.267
H15	1.020	-1.159	1.267
H16	-0.534	-1.206	-2.079
H17	-0.534	-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		1.0919	1.0939	1.5414	1.5414	2.5363	2.5363	2.9618	3.3388	2.1795	2.1795	2.1682	2.1682	2.8179	2.8179	3.4871	3.4871
H2	1.0919		1.7559	2.1784	2.1784	3.4877	3.4877	3.9523	4.1708	2.5399	2.5399	2.4777	2.4777	3.8225	3.8225	4.3258	4.3258
H3	1.0939	1.7559		2.1648	2.1648	2.8240	2.8240	3.3660	3.9884	2.4725	2.4725	3.0638	3.0638	2.6663	2.6663	3.8231	3.8231
C4	1.5414	2.1784	2.1648		2.5310	2.9219	1.5435	2.5213	2.7713	1.0929	3.4839	1.0946	2.8250	3.3325	2.1666	3.9085	2.1805
C5	1.5414	2.1784	2.1648	2.5310		1.5435	2.9219	2.5213	2.7713	3.4839	1.0929	2.8250	1.0946	2.1666	3.3325	2.1805	3.9085
C6	2.5363	3.4877	2.8240	2.9219	1.5435		2.4319	1.4664	2.0308	3.9029	2.1721	3.3491	2.1678	1.0928	2.7119	1.0904	3.3614
C7	2.5363	3.4877	2.8240	1.5435	2.9219	2.4319		1.4664	2.0308	2.1721	3.9029	2.1678	3.3491	2.7119	1.0928	3.3614	1.0904
N8	2.9618	3.9523	3.3660	2.5213	2.5213	1.4664	1.4664		1.0069	3.4473	3.4473	2.8290	2.8290	2.0767	2.0767	2.0849	2.0849
H9	3.3388	4.1708	3.9884	2.7713	2.7713	2.0308	2.0308	1.0069		3.7544	3.7544	2.6729	2.6729	2.9097	2.9097	2.3366	2.3366
H10	2.1795	2.5399	2.4725	1.0929	3.4839	3.9029	2.1721	3.4473	3.7544		4.3236	1.7592	3.8316	4.1304	2.4715	4.9345	2.5248
H11	2.1795	2.5399	2.4725	3.4839	1.0929	2.1721	3.9029	3.4473	3.7544	4.3236		3.8316	1.7592	2.4715	4.1304	2.5248	4.9345
H12	2.1682	2.4777	3.0638	1.0946	2.8250	3.3491	2.1678	2.8290	2.6729	1.7592	3.8316		2.6797	4.0219	3.0639	4.1589	2.4811
H13	2.1682	2.4777	3.0638	2.8250	1.0946	2.1678	3.3491	2.8290	2.6729	3.8316	1.7592	2.6797		3.0639	4.0219	2.4811	4.1589
H14	2.8179	3.8225	2.6663	3.3325	2.1666	1.0928	2.7119	2.0767	2.9097	4.1304	2.4715	4.0219	3.0639		2.5331	1.7544	3.6890
H15	2.8179	3.8225	2.6663	2.1666	3.3325	2.7119	1.0928	2.0767	2.9097	2.4715	4.1304	3.0639	4.0219	2.5331		3.6890	1.7544
H16	3.4871	4.3258	3.8231	3.9085	2.1805	1.0904	3.3614	2.0849	2.3366	4.9345	2.5248	4.1589	2.4811	1.7544	3.6890		4.1572
H17	3.4871	4.3258	3.8231	2.1805	3.9085	3.3614	1.0904	2.0849	2.3366	2.5248	4.9345	2.4811	4.1589	3.6890	1.7544	4.1572

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.601	C1	C4	H10	110.496
C1	C4	H12	109.509	C1	C5	C6	110.601
C1	C5	H11	110.496	C1	C5	H13	109.509
H2	C1	H3	106.896	H2	C1	C4	110.470
H2	C1	C5	110.470	H3	C1	C4	109.280
H3	C1	C5	109.280	C4	C1	C5	110.369
C4	C7	N8	113.764	C4	C7	H15	109.348
C4	C7	H17	110.574	C5	C6	N8	113.764
C5	C6	H14	109.348	C5	C6	H16	110.574
C6	C5	H11	109.765	C6	C5	H13	109.330
C6	N8	C7	112.034	C6	N8	H9	108.970
C7	C4	H10	109.765	C7	C4	H12	109.330
C7	N8	H9	108.970	N8	C6	H14	107.580
N8	C6	H16	108.364	N8	C7	H15	107.580
N8	C7	H17	108.364	H10	C4	H12	107.065
H11	C5	H13	107.065	H14	C6	H16	106.948
H15	C7	H17	106.948

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.163
2	H	0.140
3	H	0.076
4	C	-0.183
5	C	-0.183
6	C	-0.218
7	C	-0.218
8	N	-0.400
9	H	0.260
10	H	0.124
11	H	0.124
12	H	0.069
13	H	0.069
14	H	0.089
15	H	0.089
16	H	0.163
17	H	0.163

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

	x	y	z	Total
	-0.195	1.454	0.000	1.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.603	-0.694	0.000
y	-0.694	-44.583	0.000
z	0.000	0.000	-37.894

Traceless
	x	y	z
x	4.636	-0.694	0.000
y	-0.694	-7.335	0.000
z	0.000	0.000	2.699

Polar
3z²-r²	5.398
x²-y²	7.981
xy	-0.694
xz	0.000
yz	0.000

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

	x	y	z
x	7.480	0.255	0.000
y	0.255	7.942	0.000
z	0.000	0.000	8.622

<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/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)