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/6-31G(2df,p)

	hartrees
Energy at 0K	-250.220292
Energy at 298.15K	-250.235008
Nuclear repulsion energy	260.067633

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3419	0.59
2	A'	3216	2912	121.23
3	A'	3206	2903	2.08
4	A'	3198	2896	88.44
5	A'	3167	2867	12.42
6	A'	3149	2851	31.73
7	A'	3072	2782	139.13
8	A'	1643	1487	1.83
9	A'	1621	1468	3.31
10	A'	1607	1455	3.84
11	A'	1561	1414	6.31
12	A'	1508	1365	0.44
13	A'	1422	1288	1.98
14	A'	1390	1259	4.51
15	A'	1276	1156	6.99
16	A'	1150	1041	12.83
17	A'	1120	1014	0.50
18	A'	969	877	4.46
19	A'	942	853	15.58
20	A'	870	788	0.69
21	A'	843	764	72.41
22	A'	583	528	20.93
23	A'	462	419	6.96
24	A'	422	382	1.64
25	A'	258	234	1.64
26	A"	3207	2904	8.31
27	A"	3202	2899	137.42
28	A"	3167	2867	28.93
29	A"	3064	2775	21.85
30	A"	1636	1482	3.56
31	A"	1615	1462	0.75
32	A"	1599	1448	2.38
33	A"	1508	1366	1.38
34	A"	1490	1349	32.24
35	A"	1469	1330	7.21
36	A"	1397	1265	1.91
37	A"	1280	1159	6.77
38	A"	1262	1143	3.37
39	A"	1238	1121	16.03
40	A"	1129	1022	1.38
41	A"	1055	955	0.72
42	A"	935	846	0.01
43	A"	885	802	0.60
44	A"	481	435	0.87
45	A"	261	237	0.34

Unscaled Zero Point Vibrational Energy (zpe) 37152.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33641.9 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/6-31G(2df,p)

A	B	C
0.15208	0.14913	0.08511

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.330	0.000
H2	0.554	2.414	0.000
H3	1.694	1.091	0.000
C4	-0.016	0.747	1.259
C5	-0.016	0.747	-1.259
C6	-0.016	-0.778	-1.210
C7	-0.016	-0.778	1.210
N8	-0.679	-1.231	0.000
H9	-0.753	-2.226	0.000
H10	0.508	1.088	2.149
H11	0.508	1.088	-2.149
H12	-1.045	1.093	1.334
H13	-1.045	1.093	-1.334
H14	1.018	-1.137	-1.273
H15	1.018	-1.137	1.273
H16	-0.547	-1.180	-2.067
H17	-0.547	-1.180	2.067

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0866	1.0897	1.5307	1.5307	2.5148	2.5148	2.8763	3.8156	2.1657	2.1657	2.1544	2.1544	2.8027	2.8027	3.4583	3.4583
H2	1.0866		1.7460	2.1648	2.1648	3.4604	3.4604	3.8475	4.8202	2.5251	2.5251	2.4653	2.4653	3.8004	3.8004	4.2896	4.2896
H3	1.0897	1.7460		2.1514	2.1514	2.8076	2.8076	3.3203	4.1223	2.4543	2.4543	3.0461	3.0461	2.6539	2.6539	3.8020	3.8020
C4	1.5307	2.1648	2.1514		2.5184	2.9021	1.5263	2.4372	3.3123	1.0869	3.4646	1.0874	2.8108	3.3216	2.1497	3.8810	2.1566
C5	1.5307	2.1648	2.1514	2.5184		1.5263	2.9021	2.4372	3.3123	3.4646	1.0869	2.8108	1.0874	2.1497	3.3216	2.1566	3.8810
C6	2.5148	3.4604	2.8076	2.9021	1.5263		2.4193	1.4517	2.0256	3.8773	2.1535	3.3207	2.1385	1.0966	2.7133	1.0857	3.3437
C7	2.5148	3.4604	2.8076	1.5263	2.9021	2.4193		1.4517	2.0256	2.1535	3.8773	2.1385	3.3207	2.7133	1.0966	3.3437	1.0857
N8	2.8763	3.8475	3.3203	2.4372	2.4372	1.4517	1.4517		0.9978	3.3767	3.3767	2.7044	2.7044	2.1233	2.1233	2.0719	2.0719
H9	3.8156	4.8202	4.1223	3.3123	3.3123	2.0256	2.0256	0.9978		4.1459	4.1459	3.5889	3.5889	2.4378	2.4378	2.3257	2.3257
H10	2.1657	2.5251	2.4543	1.0869	3.4646	3.8773	2.1535	3.3767	4.1459		4.2972	1.7532	3.8127	4.1131	2.4448	4.9019	2.5027
H11	2.1657	2.5251	2.4543	3.4646	1.0869	2.1535	3.8773	3.3767	4.1459	4.2972		3.8127	1.7532	2.4448	4.1131	2.5027	4.9019
H12	2.1544	2.4653	3.0461	1.0874	2.8108	3.3207	2.1385	2.7044	3.5889	1.7532	3.8127		2.6676	4.0027	3.0382	4.1208	2.4398
H13	2.1544	2.4653	3.0461	2.8108	1.0874	2.1385	3.3207	2.7044	3.5889	3.8127	1.7532	2.6676		3.0382	4.0027	2.4398	4.1208
H14	2.8027	3.8004	2.6539	3.3216	2.1497	1.0966	2.7133	2.1233	2.4378	4.1131	2.4448	4.0027	3.0382		2.5459	1.7555	3.6888
H15	2.8027	3.8004	2.6539	2.1497	3.3216	2.7133	1.0966	2.1233	2.4378	2.4448	4.1131	3.0382	4.0027	2.5459		3.6888	1.7555
H16	3.4583	4.2896	3.8020	3.8810	2.1566	1.0857	3.3437	2.0719	2.3257	4.9019	2.5027	4.1208	2.4398	1.7555	3.6888		4.1341
H17	3.4583	4.2896	3.8020	2.1566	3.8810	3.3437	1.0857	2.0719	2.3257	2.5027	4.9019	2.4398	4.1208	3.6888	1.7555	4.1341

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.700	C1	C4	H10	110.508
C1	C4	H12	109.586	C1	C5	C6	110.700
C1	C5	H11	110.508	C1	C5	H13	109.586
H2	C1	H3	106.697	H2	C1	C4	110.458
H2	C1	C5	110.458	H3	C1	C4	109.216
H3	C1	C5	109.216	C4	C1	C5	110.699
C4	C7	N8	109.818	C4	C7	H15	108.984
C4	C7	H17	110.159	C5	C6	N8	109.818
C5	C6	H14	108.984	C5	C6	H16	110.159
C6	C5	H11	109.849	C6	C5	H13	108.645
C6	N8	C7	112.862	C6	N8	H9	110.192
C7	C4	H10	109.849	C7	C4	H12	108.645
C7	N8	H9	110.192	N8	C6	H14	112.112
N8	C6	H16	108.616	N8	C7	H15	112.112
N8	C7	H17	108.616	H10	C4	H12	107.476
H11	C5	H13	107.476	H14	C6	H16	107.112
H15	C7	H17	107.112

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.244
2	H	0.121
3	H	0.114
4	C	-0.226
5	C	-0.226
6	C	-0.121
7	C	-0.121
8	N	-0.473
9	H	0.253
10	H	0.117
11	H	0.117
12	H	0.127
13	H	0.127
14	H	0.094
15	H	0.094
16	H	0.124
17	H	0.124

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

	x	y	z	Total
	0.737	-0.448	0.000	0.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.903	-0.271	0.000
y	-0.271	-36.594	0.000
z	0.000	0.000	-38.036

Traceless
	x	y	z
x	-3.588	-0.271	0.000
y	-0.271	2.876	0.000
z	0.000	0.000	0.712

Polar
3z²-r²	1.424
x²-y²	-4.309
xy	-0.271
xz	0.000
yz	0.000

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

	x	y	z
x	7.617	0.289	0.000
y	0.289	8.573	0.000
z	0.000	0.000	8.970

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

	hartrees
Energy at 0K	-250.218981
Energy at 298.15K	-250.233667
Nuclear repulsion energy	259.732302

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3392	0.05
2	A'	3214	2910	89.76
3	A'	3201	2899	70.89
4	A'	3197	2895	67.99
5	A'	3160	2861	55.15
6	A'	3148	2851	27.60
7	A'	3145	2848	26.84
8	A'	1631	1477	1.11
9	A'	1616	1463	4.03
10	A'	1608	1456	3.80
11	A'	1527	1383	10.37
12	A'	1507	1365	0.41
13	A'	1450	1313	0.52
14	A'	1384	1253	9.95
15	A'	1297	1174	3.00
16	A'	1130	1023	2.78
17	A'	1089	986	11.31
18	A'	979	886	15.86
19	A'	933	845	30.76
20	A'	868	786	5.82
21	A'	836	757	90.51
22	A'	595	539	1.52
23	A'	467	423	1.07
24	A'	411	372	5.37
25	A'	255	231	4.25
26	A"	3210	2906	57.09
27	A"	3192	2891	97.60
28	A"	3154	2856	11.03
29	A"	3142	2845	26.02
30	A"	1629	1475	13.26
31	A"	1613	1460	0.83
32	A"	1600	1449	3.28
33	A"	1506	1364	1.31
34	A"	1497	1355	3.49
35	A"	1465	1327	0.60
36	A"	1400	1268	0.78
37	A"	1315	1191	14.53
38	A"	1227	1111	25.01
39	A"	1206	1092	0.08
40	A"	1129	1022	2.21
41	A"	1025	928	3.67
42	A"	931	843	0.11
43	A"	873	791	0.38
44	A"	487	441	0.65
45	A"	252	228	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37122.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33614.3 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/6-31G(2df,p)

A	B	C
0.15093	0.14801	0.08504

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.323	0.000
H2	0.567	2.407	0.000
H3	1.701	1.080	0.000
C4	-0.009	0.741	1.260
C5	-0.009	0.741	-1.260
C6	-0.009	-0.790	-1.210
C7	-0.009	-0.790	1.210
N8	-0.601	-1.335	0.000
H9	-1.586	-1.158	0.000
H10	0.509	1.086	2.151
H11	0.509	1.086	-2.151
H12	-1.037	1.096	1.335
H13	-1.037	1.096	-1.335
H14	1.017	-1.151	-1.271
H15	1.017	-1.151	1.271
H16	-0.535	-1.199	-2.067
H17	-0.535	-1.199	2.067

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0865	1.0897	1.5314	1.5314	2.5194	2.5194	2.9334	3.3324	2.1679	2.1679	2.1545	2.1545	2.8068	2.8068	3.4657	3.4657
H2	1.0865		1.7455	2.1665	2.1665	3.4663	3.4663	3.9205	4.1648	2.5247	2.5247	2.4643	2.4643	3.8048	3.8048	4.3001	4.3001
H3	1.0897	1.7455		2.1512	2.1512	2.8085	2.8085	3.3375	3.9770	2.4592	2.4592	3.0464	3.0464	2.6579	2.6579	3.8042	3.8042
C4	1.5314	2.1665	2.1512		2.5193	2.9057	1.5315	2.4998	2.7713	1.0875	3.4671	1.0901	2.8130	3.3221	2.1520	3.8869	2.1662
C5	1.5314	2.1665	2.1512	2.5193		1.5315	2.9057	2.4998	2.7713	3.4671	1.0875	2.8130	1.0901	2.1520	3.3221	2.1662	3.8869
C6	2.5194	3.4663	2.8085	2.9057	1.5315		2.4205	1.4537	2.0214	3.8842	2.1619	3.3300	2.1512	1.0890	2.7092	1.0857	3.3445
C7	2.5194	3.4663	2.8085	1.5315	2.9057	2.4205		1.4537	2.0214	2.1619	3.8842	2.1512	3.3300	2.7092	1.0890	3.3445	1.0857
N8	2.9334	3.9205	3.3375	2.4998	2.4998	1.4537	1.4537		1.0000	3.4244	3.4244	2.8076	2.8076	2.0658	2.0658	2.0727	2.0727
H9	3.3324	4.1648	3.9770	2.7713	2.7713	2.0214	2.0214	1.0000		3.7490	3.7490	2.6767	2.6767	2.8960	2.8960	2.3190	2.3190
H10	2.1679	2.5247	2.4592	1.0875	3.4671	3.8842	2.1619	3.4244	3.7490		4.3021	1.7487	3.8134	4.1201	2.4570	4.9099	2.5142
H11	2.1679	2.5247	2.4592	3.4671	1.0875	2.1619	3.8842	3.4244	3.7490	4.3021		3.8134	1.7487	2.4570	4.1201	2.5142	4.9099
H12	2.1545	2.4643	3.0464	1.0901	2.8130	3.3300	2.1512	2.8076	2.6767	1.7487	3.8134		2.6694	4.0070	3.0445	4.1341	2.4606
H13	2.1545	2.4643	3.0464	2.8130	1.0901	2.1512	3.3300	2.8076	2.6767	3.8134	1.7487	2.6694		3.0445	4.0070	2.4606	4.1341
H14	2.8068	3.8048	2.6579	3.3221	2.1520	1.0890	2.7092	2.0658	2.8960	4.1201	2.4570	4.0070	3.0445		2.5425	1.7447	3.6818
H15	2.8068	3.8048	2.6579	2.1520	3.3221	2.7092	1.0890	2.0658	2.8960	2.4570	4.1201	3.0445	4.0070	2.5425		3.6818	1.7447
H16	3.4657	4.3001	3.8042	3.8869	2.1662	1.0857	3.3445	2.0727	2.3190	4.9099	2.5142	4.1341	2.4606	1.7447	3.6818		4.1343
H17	3.4657	4.3001	3.8042	2.1662	3.8869	3.3445	1.0857	2.0727	2.3190	2.5142	4.9099	2.4606	4.1341	3.6818	1.7447	4.1343

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.683	C1	C4	H10	110.599
C1	C4	H12	109.390	C1	C5	C6	110.683
C1	C5	H11	110.599	C1	C5	H13	109.390
H2	C1	H3	106.649	H2	C1	C4	110.551
H2	C1	C5	110.551	H3	C1	C4	109.152
H3	C1	C5	109.152	C4	C1	C5	110.683
C4	C7	N8	113.707	C4	C7	H15	109.253
C4	C7	H17	110.565	C5	C6	N8	113.707
C5	C6	H14	109.253	C5	C6	H16	110.565
C6	C5	H11	110.112	C6	C5	H13	109.127
C6	N8	C7	112.714	C6	N8	H9	109.545
C7	C4	H10	110.112	C7	C4	H12	109.127
C7	N8	H9	109.545	N8	C6	H14	107.806
N8	C6	H16	108.546	N8	C7	H15	107.806
N8	C7	H17	108.546	H10	C4	H12	106.839
H11	C5	H13	106.839	H14	C6	H16	106.694
H15	C7	H17	106.694

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.239
2	H	0.122
3	H	0.117
4	C	-0.244
5	C	-0.244
6	C	-0.124
7	C	-0.124
8	N	-0.467
9	H	0.247
10	H	0.119
11	H	0.119
12	H	0.110
13	H	0.110
14	H	0.122
15	H	0.122
16	H	0.126
17	H	0.126

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

	x	y	z	Total
	-0.270	1.114	0.000	1.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.812	-0.325	0.000
y	-0.325	-43.445	0.000
z	0.000	0.000	-38.003

Traceless
	x	y	z
x	3.912	-0.325	0.000
y	-0.325	-6.038	0.000
z	0.000	0.000	2.126

Polar
3z²-r²	4.251
x²-y²	6.633
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	7.886	0.235	0.000
y	0.235	8.167	0.000
z	0.000	0.000	8.969

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

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)