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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-251.871503
Energy at 298.15K	-251.885856
Nuclear repulsion energy	259.927580

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3421	0.25
2	A'	3116	2975	61.68
3	A'	3100	2959	31.24
4	A'	3092	2952	34.49
5	A'	3059	2920	16.34
6	A'	3041	2903	27.15
7	A'	2928	2796	132.54
8	A'	1509	1440	2.93
9	A'	1493	1425	6.34
10	A'	1482	1415	7.20
11	A'	1432	1367	3.21
12	A'	1385	1322	0.14
13	A'	1323	1263	0.85
14	A'	1293	1235	3.78
15	A'	1173	1120	5.39
16	A'	1074	1026	3.61
17	A'	1064	1016	7.92
18	A'	928	886	1.30
19	A'	875	836	14.34
20	A'	842	804	0.29
21	A'	775	740	75.92
22	A'	538	513	19.45
23	A'	433	414	6.33
24	A'	393	375	1.29
25	A'	244	233	0.97
26	A"	3111	2970	21.74
27	A"	3091	2951	75.42
28	A"	3059	2921	20.36
29	A"	2923	2791	29.08
30	A"	1500	1432	1.53
31	A"	1490	1423	0.64
32	A"	1472	1405	3.01
33	A"	1386	1323	0.31
34	A"	1367	1305	23.38
35	A"	1350	1288	10.57
36	A"	1300	1241	2.66
37	A"	1202	1148	11.57
38	A"	1170	1117	3.16
39	A"	1160	1107	7.70
40	A"	1078	1030	2.02
41	A"	981	936	0.70
42	A"	899	859	0.35
43	A"	821	784	0.28
44	A"	449	429	0.76
45	A"	244	233	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35113.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33522.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.15233	0.14912	0.08544

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.323	0.000
H2	0.577	2.416	0.000
H3	1.704	1.067	0.000
C4	-0.015	0.747	1.256
C5	-0.015	0.747	-1.256
C6	-0.015	-0.776	-1.205
C7	-0.015	-0.776	1.205
N8	-0.694	-1.224	0.000
H9	-0.766	-2.232	0.000
H10	0.507	1.090	2.155
H11	0.507	1.090	-2.155
H12	-1.052	1.094	1.325
H13	-1.052	1.094	-1.325
H14	1.032	-1.132	-1.257
H15	1.032	-1.132	1.257
H16	-0.538	-1.187	-2.074
H17	-0.538	-1.187	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0943	1.0980	1.5277	1.5277	2.5067	2.5067	2.8735	3.8219	2.1714	2.1714	2.1588	2.1588	2.7866	2.7866	3.4611	3.4611
H2	1.0943		1.7575	2.1709	2.1709	3.4629	3.4629	3.8553	4.8382	2.5312	2.5312	2.4816	2.4816	3.7915	3.7915	4.3037	4.3037
H3	1.0980	1.7575		2.1532	2.1532	2.7940	2.7940	3.3167	4.1216	2.4653	2.4653	3.0585	3.0585	2.6208	2.6208	3.7959	3.7959
C4	1.5277	2.1709	2.1532		2.5123	2.8943	1.5245	2.4340	3.3195	1.0944	3.4678	1.0956	2.8036	3.3084	2.1516	3.8864	2.1637
C5	1.5277	2.1709	2.1532	2.5123		1.5245	2.8943	2.4340	3.3195	3.4678	1.0944	2.8036	1.0956	2.1516	3.3084	2.1637	3.8864
C6	2.5067	3.4629	2.7940	2.8943	1.5245		2.4093	1.4534	2.0333	3.8784	2.1583	3.3128	2.1419	1.1077	2.6990	1.0943	3.3455
C7	2.5067	3.4629	2.7940	1.5245	2.8943	2.4093		1.4534	2.0333	2.1583	3.8784	2.1419	3.3128	2.6990	1.1077	3.3455	1.0943
N8	2.8735	3.8553	3.3167	2.4340	2.4340	1.4534	1.4534		1.0110	3.3822	3.3822	2.6940	2.6940	2.1376	2.1376	2.0804	2.0804
H9	3.8219	4.8382	4.1216	3.3195	3.3195	2.0333	2.0333	1.0110		4.1593	4.1593	3.5921	3.5921	2.4544	2.4544	2.3341	2.3341
H10	2.1714	2.5312	2.4653	1.0944	3.4678	3.8784	2.1583	3.3822	4.1593		4.3099	1.7659	3.8136	4.1055	2.4534	4.9151	2.5059
H11	2.1714	2.5312	2.4653	3.4678	1.0944	2.1583	3.8784	3.3822	4.1593	4.3099		3.8136	1.7659	2.4534	4.1055	2.5059	4.9151
H12	2.1588	2.4816	3.0585	1.0956	2.8036	3.3128	2.1419	2.6940	3.5921	1.7659	3.8136		2.6509	3.9963	3.0505	4.1258	2.4546
H13	2.1588	2.4816	3.0585	2.8036	1.0956	2.1419	3.3128	2.6940	3.5921	3.8136	1.7659	2.6509		3.0505	3.9963	2.4546	4.1258
H14	2.7866	3.7915	2.6208	3.3084	2.1516	1.1077	2.6990	2.1376	2.4544	4.1055	2.4534	3.9963	3.0505		2.5141	1.7711	3.6833
H15	2.7866	3.7915	2.6208	2.1516	3.3084	2.6990	1.1077	2.1376	2.4544	2.4534	4.1055	3.0505	3.9963	2.5141		3.6833	1.7711
H16	3.4611	4.3037	3.7959	3.8864	2.1637	1.0943	3.3455	2.0804	2.3341	4.9151	2.5059	4.1258	2.4546	1.7711	3.6833		4.1484
H17	3.4611	4.3037	3.7959	2.1637	3.8864	3.3455	1.0943	2.0804	2.3341	2.5059	4.9151	2.4546	4.1258	3.6833	1.7711	4.1484

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.425	C1	C4	H10	110.726
C1	C4	H12	109.654	C1	C5	C6	110.425
C1	C5	H11	110.726	C1	C5	H13	109.654
H2	C1	H3	106.582	H2	C1	C4	110.687
H2	C1	C5	110.687	H3	C1	C4	109.078
H3	C1	C5	109.078	C4	C1	C5	110.620
C4	C7	N8	109.621	C4	C7	H15	108.621
C4	C7	H17	110.350	C5	C6	N8	109.621
C5	C6	H14	108.621	C5	C6	H16	110.350
C6	C5	H11	109.914	C6	C5	H13	108.561
C6	N8	C7	111.969	C6	N8	H9	109.894
C7	C4	H10	109.914	C7	C4	H12	108.561
C7	N8	H9	109.894	N8	C6	H14	112.461
N8	C6	H16	108.671	N8	C7	H15	112.461
N8	C7	H17	108.671	H10	C4	H12	107.487
H11	C5	H13	107.487	H14	C6	H16	107.089
H15	C7	H17	107.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	H	0.122
3	H	0.120
4	C	-0.231
5	C	-0.231
6	C	-0.186
7	C	-0.186
8	N	-0.340
9	H	0.240
10	H	0.119
11	H	0.119
12	H	0.131
13	H	0.131
14	H	0.097
15	H	0.097
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
	0.621	-0.465	0.000	0.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.263	-0.067	0.000
y	-0.067	-35.910	0.000
z	0.000	0.000	-37.479

Traceless
	x	y	z
x	-3.568	-0.067	0.000
y	-0.067	2.961	0.000
z	0.000	0.000	0.607

Polar
3z²-r²	1.214
x²-y²	-4.353
xy	-0.067
xz	0.000
yz	0.000

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

	x	y	z
x	7.963	0.324	0.000
y	0.324	9.014	0.000
z	0.000	0.000	9.447

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-251.870769
Energy at 298.15K	-251.885066
Nuclear repulsion energy	259.413511

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3385	0.21
2	A'	3104	2963	77.08
3	A'	3097	2957	28.53
4	A'	3093	2953	35.08
5	A'	3042	2904	41.98
6	A'	3037	2900	48.43
7	A'	3035	2898	6.72
8	A'	1501	1433	2.22
9	A'	1484	1417	10.21
10	A'	1482	1415	2.84
11	A'	1403	1339	4.81
12	A'	1385	1323	1.47
13	A'	1347	1286	0.09
14	A'	1286	1228	8.56
15	A'	1196	1141	2.80
16	A'	1062	1014	0.88
17	A'	1025	979	8.51
18	A'	932	890	5.10
19	A'	869	830	39.67
20	A'	834	796	0.12
21	A'	771	736	93.44
22	A'	544	519	1.74
23	A'	435	415	1.02
24	A'	382	365	5.20
25	A'	237	226	4.66
26	A"	3099	2959	20.39
27	A"	3092	2952	77.96
28	A"	3038	2900	3.28
29	A"	3031	2894	41.68
30	A"	1502	1434	8.30
31	A"	1480	1413	3.05
32	A"	1470	1404	2.57
33	A"	1386	1323	1.74
34	A"	1374	1312	2.40
35	A"	1349	1287	0.84
36	A"	1304	1245	0.80
37	A"	1229	1173	17.03
38	A"	1152	1100	14.72
39	A"	1123	1072	1.09
40	A"	1077	1028	2.40
41	A"	950	907	4.15
42	A"	891	851	0.24
43	A"	807	770	0.06
44	A"	454	433	0.77
45	A"	231	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35082.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33493.4 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.15111	0.14757	0.08511

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	1.319	0.000
H2	0.583	2.412	0.000
H3	1.709	1.064	0.000
C4	-0.009	0.743	1.257
C5	-0.009	0.743	-1.257
C6	-0.009	-0.787	-1.207
C7	-0.009	-0.787	1.207
N8	-0.607	-1.342	0.000
H9	-1.599	-1.135	0.000
H10	0.508	1.092	2.157
H11	0.508	1.092	-2.157
H12	-1.045	1.098	1.330
H13	-1.045	1.098	-1.330
H14	1.027	-1.149	-1.258
H15	1.027	-1.149	1.258
H16	-0.528	-1.204	-2.075
H17	-0.528	-1.204	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0943	1.0980	1.5283	1.5283	2.5128	2.5128	2.9392	3.3231	2.1731	2.1731	2.1592	2.1592	2.7965	2.7965	3.4698	3.4698
H2	1.0943		1.7564	2.1720	2.1720	3.4698	3.4698	3.9380	4.1647	2.5298	2.5298	2.4792	2.4792	3.8021	3.8021	4.3147	4.3147
H3	1.0980	1.7564		2.1531	2.1531	2.7989	2.7989	3.3393	3.9725	2.4691	2.4691	3.0589	3.0589	2.6349	2.6349	3.8018	3.8018
C4	1.5283	2.1720	2.1531		2.5144	2.9000	1.5304	2.5067	2.7632	1.0954	3.4710	1.0980	2.8098	3.3130	2.1563	3.8942	2.1744
C5	1.5283	2.1720	2.1531	2.5144		1.5304	2.9000	2.5067	2.7632	3.4710	1.0954	2.8098	1.0980	2.1563	3.3130	2.1744	3.8942
C6	2.5128	3.4698	2.7989	2.9000	1.5304		2.4132	1.4564	2.0263	3.8878	2.1688	3.3262	2.1549	1.0985	2.6979	1.0944	3.3487
C7	2.5128	3.4698	2.7989	1.5304	2.9000	2.4132		1.4564	2.0263	2.1688	3.8878	2.1549	3.3262	2.6979	1.0985	3.3487	1.0944
N8	2.9392	3.9380	3.3393	2.5067	2.5067	1.4564	1.4564		1.0140	3.4386	3.4386	2.8139	2.8139	2.0709	2.0709	2.0814	2.0814
H9	3.3231	4.1647	3.9725	2.7632	2.7632	2.0263	2.0263	1.0140		3.7493	3.7493	2.6581	2.6581	2.9120	2.9120	2.3367	2.3367
H10	2.1731	2.5298	2.4691	1.0954	3.4710	3.8878	2.1688	3.4386	3.7493		4.3144	1.7598	3.8177	4.1177	2.4698	4.9256	2.5208
H11	2.1731	2.5298	2.4691	3.4710	1.0954	2.1688	3.8878	3.4386	3.7493	4.3144		3.8177	1.7598	2.4698	4.1177	2.5208	4.9256
H12	2.1592	2.4792	3.0589	1.0980	2.8098	3.3262	2.1549	2.8139	2.6581	1.7598	3.8177		2.6604	4.0052	3.0574	4.1433	2.4748
H13	2.1592	2.4792	3.0589	2.8098	1.0980	2.1549	3.3262	2.8139	2.6581	3.8177	1.7598	2.6604		3.0574	4.0052	2.4748	4.1433
H14	2.7965	3.8021	2.6349	3.3130	2.1563	1.0985	2.6979	2.0709	2.9120	4.1177	2.4698	4.0052	3.0574		2.5161	1.7572	3.6785
H15	2.7965	3.8021	2.6349	2.1563	3.3130	2.6979	1.0985	2.0709	2.9120	2.4698	4.1177	3.0574	4.0052	2.5161		3.6785	1.7572
H16	3.4698	4.3147	3.8018	3.8942	2.1744	1.0944	3.3487	2.0814	2.3367	4.9256	2.5208	4.1433	2.4748	1.7572	3.6785		4.1507
H17	3.4698	4.3147	3.8018	2.1744	3.8942	3.3487	1.0944	2.0814	2.3367	2.5208	4.9256	2.4748	4.1433	3.6785	1.7572	4.1507

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.474	C1	C4	H10	110.762
C1	C4	H12	109.510	C1	C5	C6	110.474
C1	C5	H11	110.762	C1	C5	H13	109.510
H2	C1	H3	106.478	H2	C1	C4	110.739
H2	C1	C5	110.739	H3	C1	C4	109.035
H3	C1	C5	109.035	C4	C1	C5	110.697
C4	C7	N8	114.102	C4	C7	H15	109.109
C4	C7	H17	110.776	C5	C6	N8	114.102
C5	C6	H14	109.109	C5	C6	H16	110.776
C6	C5	H11	110.272	C6	C5	H13	109.030
C6	N8	C7	111.887	C6	N8	H9	108.896
C7	C4	H10	110.272	C7	C4	H12	109.030
C7	N8	H9	108.896	N8	C6	H14	107.477
N8	C6	H16	108.540	N8	C7	H15	107.477
N8	C7	H17	108.540	H10	C4	H12	106.704
H11	C5	H13	106.704	H14	C6	H16	106.515
H15	C7	H17	106.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	H	0.123
3	H	0.123
4	C	-0.251
5	C	-0.251
6	C	-0.191
7	C	-0.191
8	N	-0.331
9	H	0.233
10	H	0.121
11	H	0.121
12	H	0.116
13	H	0.116
14	H	0.127
15	H	0.127
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
	-0.278	1.050	0.000	1.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.288	-0.291	0.000
y	-0.291	-42.529	0.000
z	0.000	0.000	-37.473

Traceless
	x	y	z
x	3.713	-0.291	0.000
y	-0.291	-5.648	0.000
z	0.000	0.000	1.935

Polar
3z²-r²	3.871
x²-y²	6.241
xy	-0.291
xz	0.000
yz	0.000

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

	x	y	z
x	8.201	0.280	0.000
y	0.280	8.602	0.000
z	0.000	0.000	9.461

<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: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)