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**

	hartrees
Energy at 0K	-250.207431
Energy at 298.15K	-250.222153
Nuclear repulsion energy	260.013774

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3415	0.57
2	A'	3234	2919	129.82
3	A'	3224	2910	4.72
4	A'	3215	2902	85.91
5	A'	3184	2874	13.11
6	A'	3165	2856	34.87
7	A'	3088	2787	151.97
8	A'	1653	1492	1.76
9	A'	1630	1472	3.69
10	A'	1616	1459	4.53
11	A'	1569	1416	6.40
12	A'	1515	1368	0.36
13	A'	1430	1290	1.74
14	A'	1397	1261	4.66
15	A'	1280	1156	7.64
16	A'	1152	1040	14.26
17	A'	1124	1015	0.54
18	A'	970	876	4.51
19	A'	948	856	17.95
20	A'	874	789	1.27
21	A'	845	763	82.89
22	A'	586	529	22.75
23	A'	463	418	8.52
24	A'	423	382	1.81
25	A'	259	234	2.08
26	A"	3225	2911	0.03
27	A"	3220	2907	141.95
28	A"	3183	2873	39.37
29	A"	3079	2780	23.11
30	A"	1645	1485	3.77
31	A"	1621	1463	0.84
32	A"	1608	1451	3.61
33	A"	1517	1369	1.53
34	A"	1499	1353	35.75
35	A"	1477	1333	6.26
36	A"	1404	1267	2.19
37	A"	1285	1160	5.39
38	A"	1271	1147	5.66
39	A"	1245	1124	15.33
40	A"	1135	1024	1.44
41	A"	1061	958	0.71
42	A"	940	848	0.01
43	A"	891	804	0.58
44	A"	483	436	0.98
45	A"	263	238	0.35

Unscaled Zero Point Vibrational Energy (zpe) 37339.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33702.2 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**

A	B	C
0.15190	0.14918	0.08508

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.330	0.000
H2	0.553	2.413	0.000
H3	1.694	1.093	0.000
C4	-0.016	0.747	1.260
C5	-0.016	0.747	-1.260
C6	-0.016	-0.779	-1.211
C7	-0.016	-0.779	1.211
N8	-0.680	-1.229	0.000
H9	-0.765	-2.225	0.000
H10	0.508	1.088	2.149
H11	0.508	1.088	-2.149
H12	-1.044	1.092	1.335
H13	-1.044	1.092	-1.335
H14	1.018	-1.139	-1.274
H15	1.018	-1.139	1.274
H16	-0.548	-1.180	-2.067
H17	-0.548	-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	1.0896	1.5312	1.5312	2.5156	2.5156	2.8746	3.8184	2.1660	2.1660	2.1550	2.1550	2.8045	2.8045	3.4586	3.4586
H2	1.0866		1.7455	2.1649	2.1649	3.4608	3.4608	3.8451	4.8215	2.5252	2.5252	2.4655	2.4655	3.8021	3.8021	4.2893	4.2893
H3	1.0896	1.7455		2.1521	2.1521	2.8095	2.8095	3.3208	4.1297	2.4546	2.4546	3.0466	3.0466	2.6574	2.6574	3.8039	3.8039
C4	1.5312	2.1649	2.1521		2.5197	2.9037	1.5264	2.4357	3.3136	1.0870	3.4657	1.0870	2.8123	3.3236	2.1504	3.8815	2.1563
C5	1.5312	2.1649	2.1521	2.5197		1.5264	2.9037	2.4357	3.3136	3.4657	1.0870	2.8123	1.0870	2.1504	3.3236	2.1563	3.8815
C6	2.5156	3.4608	2.8095	2.9037	1.5264		2.4216	1.4524	2.0293	3.8791	2.1539	3.3219	2.1377	1.0964	2.7155	1.0854	3.3450
C7	2.5156	3.4608	2.8095	1.5264	2.9037	2.4216		1.4524	2.0293	2.1539	3.8791	2.1377	3.3219	2.7155	1.0964	3.3450	1.0854
N8	2.8746	3.8451	3.3208	2.4357	2.4357	1.4524	1.4524		0.9993	3.3761	3.3761	2.7018	2.7018	2.1244	2.1244	2.0717	2.0717
H9	3.8184	4.8215	4.1297	3.3136	3.3136	2.0293	2.0293	0.9993		4.1489	4.1489	3.5858	3.5858	2.4456	2.4456	2.3260	2.3260
H10	2.1660	2.5252	2.4546	1.0870	3.4657	3.8791	2.1539	3.3761	4.1489		4.2980	1.7530	3.8142	4.1154	2.4459	4.9027	2.5037
H11	2.1660	2.5252	2.4546	3.4657	1.0870	2.1539	3.8791	3.3761	4.1489	4.2980		3.8142	1.7530	2.4459	4.1154	2.5037	4.9027
H12	2.1550	2.4655	3.0466	1.0870	2.8123	3.3219	2.1377	2.7018	3.5858	1.7530	3.8142		2.6699	4.0041	3.0378	4.1207	2.4378
H13	2.1550	2.4655	3.0466	2.8123	1.0870	2.1377	3.3219	2.7018	3.5858	3.8142	1.7530	2.6699		3.0378	4.0041	2.4378	4.1207
H14	2.8045	3.8021	2.6574	3.3236	2.1504	1.0964	2.7155	2.1244	2.4456	4.1154	2.4459	4.0041	3.0378		2.5487	1.7557	3.6904
H15	2.8045	3.8021	2.6574	2.1504	3.3236	2.7155	1.0964	2.1244	2.4456	2.4459	4.1154	3.0378	4.0041	2.5487		3.6904	1.7557
H16	3.4586	4.2893	3.8039	3.8815	2.1563	1.0854	3.3450	2.0717	2.3260	4.9027	2.5037	4.1207	2.4378	1.7557	3.6904		4.1340
H17	3.4586	4.2893	3.8039	2.1563	3.8815	3.3450	1.0854	2.0717	2.3260	2.5037	4.9027	2.4378	4.1207	3.6904	1.7557	4.1340

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.716	C1	C4	H10	110.491
C1	C4	H12	109.621	C1	C5	C6	110.716
C1	C5	H11	110.491	C1	C5	H13	109.621
H2	C1	H3	106.665	H2	C1	C4	110.428
H2	C1	C5	110.428	H3	C1	C4	109.247
H3	C1	C5	109.247	C4	C1	C5	110.729
C4	C7	N8	109.683	C4	C7	H15	109.047
C4	C7	H17	110.158	C5	C6	N8	109.683
C5	C6	H14	109.047	C5	C6	H16	110.158
C6	C5	H11	109.866	C6	C5	H13	108.597
C6	N8	C7	112.948	C6	N8	H9	110.362
C7	C4	H10	109.866	C7	C4	H12	108.597
C7	N8	H9	110.362	N8	C6	H14	112.169
N8	C6	H16	108.580	N8	C7	H15	112.169
N8	C7	H17	108.580	H10	C4	H12	107.473
H11	C5	H13	107.473	H14	C6	H16	107.168
H15	C7	H17	107.168

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.229
2	H	0.115
3	H	0.105
4	C	-0.212
5	C	-0.212
6	C	-0.025
7	C	-0.025
8	N	-0.637
9	H	0.267
10	H	0.108
11	H	0.108
12	H	0.121
13	H	0.121
14	H	0.082
15	H	0.082
16	H	0.116
17	H	0.116

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

	x	y	z	Total
	0.804	-0.481	0.000	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.429	-0.255	0.000
y	-0.255	-36.669	0.000
z	0.000	0.000	-38.126

Traceless
	x	y	z
x	-4.031	-0.255	0.000
y	-0.255	3.108	0.000
z	0.000	0.000	0.923

Polar
3z²-r²	1.846
x²-y²	-4.759
xy	-0.255
xz	0.000
yz	0.000

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

	x	y	z
x	7.541	0.273	0.000
y	0.273	8.397	0.000
z	0.000	0.000	8.807

<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**

	hartrees
Energy at 0K	-250.206214
Energy at 298.15K	-250.220908
Nuclear repulsion energy	259.654979

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3389	0.18
2	A'	3233	2918	89.72
3	A'	3218	2905	84.50
4	A'	3213	2900	65.98
5	A'	3179	2870	55.57
6	A'	3165	2857	27.63
7	A'	3162	2854	33.71
8	A'	1641	1481	1.29
9	A'	1625	1467	4.77
10	A'	1617	1459	4.30
11	A'	1535	1385	10.14
12	A'	1515	1368	0.35
13	A'	1457	1315	0.37
14	A'	1391	1255	10.54
15	A'	1300	1173	3.15
16	A'	1133	1023	2.50
17	A'	1093	987	13.01
18	A'	981	886	15.51
19	A'	937	846	34.30
20	A'	871	786	5.44
21	A'	836	754	107.81
22	A'	600	541	2.23
23	A'	468	422	1.18
24	A'	414	374	6.38
25	A'	257	232	4.72
26	A"	3230	2915	57.85
27	A"	3209	2896	99.36
28	A"	3173	2864	13.32
29	A"	3158	2851	27.36
30	A"	1635	1475	14.09
31	A"	1622	1464	2.12
32	A"	1609	1452	4.12
33	A"	1514	1367	0.76
34	A"	1504	1357	3.25
35	A"	1472	1329	0.77
36	A"	1407	1270	0.64
37	A"	1323	1194	14.44
38	A"	1236	1116	25.24
39	A"	1212	1094	0.01
40	A"	1135	1024	2.35
41	A"	1031	931	4.15
42	A"	935	844	0.13
43	A"	878	792	0.29
44	A"	489	442	0.76
45	A"	254	229	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37308.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33674.2 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**

A	B	C
0.15081	0.14794	0.08497

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.323	0.000
H2	0.566	2.407	0.000
H3	1.701	1.082	0.000
C4	-0.009	0.741	1.260
C5	-0.009	0.741	-1.260
C6	-0.009	-0.790	-1.211
C7	-0.009	-0.790	1.211
N8	-0.601	-1.335	0.000
H9	-1.588	-1.167	0.000
H10	0.510	1.087	2.151
H11	0.510	1.087	-2.151
H12	-1.036	1.097	1.336
H13	-1.036	1.097	-1.336
H14	1.016	-1.152	-1.272
H15	1.016	-1.152	1.272
H16	-0.535	-1.200	-2.067
H17	-0.535	-1.200	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	1.0895	1.5318	1.5318	2.5202	2.5202	2.9334	3.3405	2.1680	2.1680	2.1548	2.1548	2.8079	2.8079	3.4668	3.4668
H2	1.0866		1.7451	2.1667	2.1667	3.4669	3.4669	3.9204	4.1731	2.5248	2.5248	2.4639	2.4639	3.8061	3.8061	4.3012	4.3012
H3	1.0895	1.7451		2.1516	2.1516	2.8100	2.8100	3.3384	3.9847	2.4591	2.4591	3.0465	3.0465	2.6603	2.6603	3.8059	3.8059
C4	1.5318	2.1667	2.1516		2.5204	2.9071	1.5319	2.5002	2.7789	1.0876	3.4680	1.0899	2.8150	3.3231	2.1526	3.8880	2.1673
C5	1.5318	2.1667	2.1516	2.5204		1.5319	2.9071	2.5002	2.7789	3.4680	1.0876	2.8150	1.0899	2.1526	3.3231	2.1673	3.8880
C6	2.5202	3.4669	2.8100	2.9071	1.5319		2.4221	1.4542	2.0253	3.8854	2.1623	3.3323	2.1520	1.0884	2.7100	1.0854	3.3453
C7	2.5202	3.4669	2.8100	1.5319	2.9071	2.4221		1.4542	2.0253	2.1623	3.8854	2.1520	3.3323	2.7100	1.0884	3.3453	1.0854
N8	2.9334	3.9204	3.3384	2.5002	2.5002	1.4542	1.4542		1.0014	3.4248	3.4248	2.8092	2.8092	2.0649	2.0649	2.0724	2.0724
H9	3.3405	4.1731	3.9847	2.7789	2.7789	2.0253	2.0253	1.0014		3.7562	3.7562	2.6860	2.6860	2.8976	2.8976	2.3198	2.3198
H10	2.1680	2.5248	2.4591	1.0876	3.4680	3.8854	2.1623	3.4248	3.7562		4.3025	1.7480	3.8150	4.1210	2.4578	4.9109	2.5161
H11	2.1680	2.5248	2.4591	3.4680	1.0876	2.1623	3.8854	3.4248	3.7562	4.3025		3.8150	1.7480	2.4578	4.1210	2.5161	4.9109
H12	2.1548	2.4639	3.0465	1.0899	2.8150	3.3323	2.1520	2.8092	2.6860	1.7480	3.8150		2.6726	4.0086	3.0450	4.1365	2.4621
H13	2.1548	2.4639	3.0465	2.8150	1.0899	2.1520	3.3323	2.8092	2.6860	3.8150	1.7480	2.6726		3.0450	4.0086	2.4621	4.1365
H14	2.8079	3.8061	2.6603	3.3231	2.1526	1.0884	2.7100	2.0649	2.8976	4.1210	2.4578	4.0086	3.0450		2.5431	1.7438	3.6816
H15	2.8079	3.8061	2.6603	2.1526	3.3231	2.7100	1.0884	2.0649	2.8976	2.4578	4.1210	3.0450	4.0086	2.5431		3.6816	1.7438
H16	3.4668	4.3012	3.8059	3.8880	2.1673	1.0854	3.3453	2.0724	2.3198	4.9109	2.5161	4.1365	2.4621	1.7438	3.6816		4.1339
H17	3.4668	4.3012	3.8059	2.1673	3.8880	3.3453	1.0854	2.0724	2.3198	2.5161	4.9109	2.4621	4.1365	3.6816	1.7438	4.1339

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.692	C1	C4	H10	110.576
C1	C4	H12	109.397	C1	C5	C6	110.692
C1	C5	H11	110.576	C1	C5	H13	109.397
H2	C1	H3	106.626	H2	C1	C4	110.531
H2	C1	C5	110.531	H3	C1	C4	109.169
H3	C1	C5	109.169	C4	C1	C5	110.709
C4	C7	N8	113.686	C4	C7	H15	109.302
C4	C7	H17	110.650	C5	C6	N8	113.686
C5	C6	H14	109.302	C5	C6	H16	110.650
C6	C5	H11	110.117	C6	C5	H13	109.172
C6	N8	C7	112.780	C6	N8	H9	109.757
C7	C4	H10	110.117	C7	C4	H12	109.172
C7	N8	H9	109.757	N8	C6	H14	107.739
N8	C6	H16	108.512	N8	C7	H15	107.739
N8	C7	H17	108.512	H10	C4	H12	106.795
H11	C5	H13	106.795	H14	C6	H16	106.678
H15	C7	H17	106.678

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.223
2	H	0.115
3	H	0.108
4	C	-0.226
5	C	-0.226
6	C	-0.036
7	C	-0.036
8	N	-0.620
9	H	0.258
10	H	0.111
11	H	0.111
12	H	0.101
13	H	0.101
14	H	0.113
15	H	0.113
16	H	0.118
17	H	0.118

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

	x	y	z	Total
	-0.276	1.214	0.000	1.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.092	-0.306	0.000
y	-0.306	-43.984	0.000
z	0.000	0.000	-38.066

Traceless
	x	y	z
x	3.932	-0.306	0.000
y	-0.306	-6.404	0.000
z	0.000	0.000	2.472

Polar
3z²-r²	4.944
x²-y²	6.891
xy	-0.306
xz	0.000
yz	0.000

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

	x	y	z
x	7.852	0.206	0.000
y	0.206	7.946	0.000
z	0.000	0.000	8.807

<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**

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**

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)