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 B3PW91/6-31G*

	hartrees
Energy at 0K	-251.816902
Energy at 298.15K	-251.831244
Nuclear repulsion energy	259.229362

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3374	1.18
2	A'	3107	2972	76.58
3	A'	3090	2957	15.56
4	A'	3087	2953	56.99
5	A'	3054	2922	14.78
6	A'	3034	2903	30.30
7	A'	2919	2793	152.23
8	A'	1531	1465	2.19
9	A'	1516	1451	6.88
10	A'	1506	1441	7.84
11	A'	1443	1380	4.11
12	A'	1396	1336	0.11
13	A'	1329	1271	0.42
14	A'	1301	1245	3.74
15	A'	1177	1126	5.93
16	A'	1076	1029	6.87
17	A'	1064	1018	6.65
18	A'	926	886	1.32
19	A'	882	844	16.87
20	A'	838	802	0.45
21	A'	783	749	85.56
22	A'	544	520	20.99
23	A'	434	415	7.57
24	A'	396	379	1.36
25	A'	246	236	1.31
26	A"	3102	2967	18.34
27	A"	3087	2953	86.50
28	A"	3054	2922	26.79
29	A"	2913	2787	30.63
30	A"	1519	1454	0.55
31	A"	1504	1439	0.11
32	A"	1494	1429	4.74
33	A"	1398	1337	0.37
34	A"	1377	1318	24.32
35	A"	1360	1301	11.76
36	A"	1308	1251	3.20
37	A"	1202	1150	8.80
38	A"	1179	1128	4.59
39	A"	1161	1111	11.65
40	A"	1079	1033	2.00
41	A"	989	946	0.94
42	A"	896	858	0.27
43	A"	826	790	0.31
44	A"	451	431	0.89
45	A"	247	237	0.48

Unscaled Zero Point Vibrational Energy (zpe) 35175.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33652.1 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 B3PW91/6-31G*

A	B	C
0.15147	0.14838	0.08497

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	1.328	0.000
H2	0.570	2.423	0.000
H3	1.707	1.077	0.000
C4	-0.015	0.748	1.260
C5	-0.015	0.748	-1.260
C6	-0.015	-0.779	-1.208
C7	-0.015	-0.779	1.208
N8	-0.696	-1.227	0.000
H9	-0.765	-2.241	0.000
H10	0.511	1.092	2.160
H11	0.511	1.092	-2.160
H12	-1.054	1.095	1.333
H13	-1.054	1.095	-1.333
H14	1.035	-1.136	-1.262
H15	1.035	-1.136	1.262
H16	-0.541	-1.189	-2.078
H17	-0.541	-1.189	2.078

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0974	1.1006	1.5314	1.5314	2.5138	2.5138	2.8807	3.8334	2.1764	2.1764	2.1640	2.1640	2.7974	2.7974	3.4697	3.4697
H2	1.0974		1.7620	2.1757	2.1757	3.4718	3.4718	3.8633	4.8513	2.5381	2.5381	2.4854	2.4854	3.8054	3.8054	4.3132	4.3132
H3	1.1006	1.7620		2.1583	2.1583	2.8048	2.8048	3.3290	4.1372	2.4689	2.4689	3.0655	3.0655	2.6351	2.6351	3.8091	3.8091
C4	1.5314	2.1757	2.1583		2.5197	2.9023	1.5278	2.4399	3.3295	1.0975	3.4770	1.0979	2.8143	3.3189	2.1574	3.8955	2.1683
C5	1.5314	2.1757	2.1583	2.5197		1.5278	2.9023	2.4399	3.3295	3.4770	1.0975	2.8143	1.0979	2.1574	3.3189	2.1683	3.8955
C6	2.5138	3.4718	2.8048	2.9023	1.5278		2.4168	1.4580	2.0399	3.8885	2.1633	3.3234	2.1458	1.1104	2.7081	1.0968	3.3539
C7	2.5138	3.4718	2.8048	1.5278	2.9023	2.4168		1.4580	2.0399	2.1633	3.8885	2.1458	3.3234	2.7081	1.1104	3.3539	1.0968
N8	2.8807	3.8633	3.3290	2.4399	2.4399	1.4580	1.4580		1.0165	3.3909	3.3909	2.7004	2.7004	2.1446	2.1446	2.0845	2.0845
H9	3.8334	4.8513	4.1372	3.3295	3.3295	2.0399	2.0399	1.0165		4.1712	4.1712	3.6035	3.6035	2.4601	2.4601	2.3401	2.3401
H10	2.1764	2.5381	2.4689	1.0975	3.4770	3.8885	2.1633	3.3909	4.1712		4.3200	1.7702	3.8271	4.1171	2.4587	4.9268	2.5132
H11	2.1764	2.5381	2.4689	3.4770	1.0975	2.1633	3.8885	3.3909	4.1712	4.3200		3.8271	1.7702	2.4587	4.1171	2.5132	4.9268
H12	2.1640	2.4854	3.0655	1.0979	2.8143	3.3234	2.1458	2.7004	3.6035	1.7702	3.8271		2.6650	4.0093	3.0572	4.1368	2.4566
H13	2.1640	2.4854	3.0655	2.8143	1.0979	2.1458	3.3234	2.7004	3.6035	3.8271	1.7702	2.6650		3.0572	4.0093	2.4566	4.1368
H14	2.7974	3.8054	2.6351	3.3189	2.1574	1.1104	2.7081	2.1446	2.4601	4.1171	2.4587	4.0093	3.0572		2.5244	1.7759	3.6943
H15	2.7974	3.8054	2.6351	2.1574	3.3189	2.7081	1.1104	2.1446	2.4601	2.4587	4.1171	3.0572	4.0093	2.5244		3.6943	1.7759
H16	3.4697	4.3132	3.8091	3.8955	2.1683	1.0968	3.3539	2.0845	2.3401	4.9268	2.5132	4.1368	2.4566	1.7759	3.6943		4.1568
H17	3.4697	4.3132	3.8091	2.1683	3.8955	3.3539	1.0968	2.0845	2.3401	2.5132	4.9268	2.4566	4.1368	3.6943	1.7759	4.1568

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.518	C1	C4	H10	110.684
C1	C4	H12	109.679	C1	C5	C6	110.518
C1	C5	H11	110.684	C1	C5	H13	109.679
H2	C1	H3	106.583	H2	C1	C4	110.638
H2	C1	C5	110.638	H3	C1	C4	109.081
H3	C1	C5	109.081	C4	C1	C5	110.709
C4	C7	N8	109.580	C4	C7	H15	108.689
C4	C7	H17	110.333	C5	C6	N8	109.580
C5	C6	H14	108.689	C5	C6	H16	110.333
C6	C5	H11	109.895	C6	C5	H13	108.508
C6	N8	C7	111.949	C6	N8	H9	109.761
C7	C4	H10	109.895	C7	C4	H12	108.508
C7	N8	H9	109.761	N8	C6	H14	112.530
N8	C6	H16	108.535	N8	C7	H15	112.530
N8	C7	H17	108.535	H10	C4	H12	107.481
H11	C5	H13	107.481	H14	C6	H16	107.147
H15	C7	H17	107.147

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	H	0.161
3	H	0.152
4	C	-0.305
5	C	-0.305
6	C	-0.180
7	C	-0.180
8	N	-0.564
9	H	0.314
10	H	0.155
11	H	0.155
12	H	0.168
13	H	0.168
14	H	0.128
15	H	0.128
16	H	0.161
17	H	0.161

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

	x	y	z	Total
	0.705	-0.512	0.000	0.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.743	-0.085	0.000
y	-0.085	-35.835	0.000
z	0.000	0.000	-37.518

Traceless
	x	y	z
x	-4.067	-0.085	0.000
y	-0.085	3.296	0.000
z	0.000	0.000	0.772

Polar
3z²-r²	1.543
x²-y²	-4.909
xy	-0.085
xz	0.000
yz	0.000

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

	x	y	z
x	7.834	0.305	0.000
y	0.305	8.770	0.000
z	0.000	0.000	9.226

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-251.816441
Energy at 298.15K	-251.830727
Nuclear repulsion energy	258.671815

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3339	2.03
2	A'	3097	2963	75.19
3	A'	3089	2955	45.25
4	A'	3082	2949	45.77
5	A'	3038	2906	66.25
6	A'	3034	2903	19.37
7	A'	3030	2899	17.74
8	A'	1524	1458	2.42
9	A'	1507	1442	12.35
10	A'	1505	1440	1.87
11	A'	1413	1352	5.63
12	A'	1397	1336	0.91
13	A'	1355	1296	0.14
14	A'	1294	1238	9.49
15	A'	1201	1149	3.38
16	A'	1061	1015	0.86
17	A'	1024	980	8.18
18	A'	934	893	12.73
19	A'	873	835	44.26
20	A'	831	795	0.50
21	A'	780	747	100.88
22	A'	548	525	2.13
23	A'	436	417	1.08
24	A'	386	370	5.97
25	A'	241	230	5.11
26	A"	3095	2961	34.96
27	A"	3081	2948	75.86
28	A"	3034	2903	4.66
29	A"	3028	2897	42.41
30	A"	1514	1448	6.12
31	A"	1503	1438	5.27
32	A"	1492	1427	3.78
33	A"	1397	1336	1.56
34	A"	1385	1325	2.50
35	A"	1360	1301	0.86
36	A"	1312	1256	0.88
37	A"	1232	1178	15.19
38	A"	1147	1097	18.55
39	A"	1131	1082	0.28
40	A"	1078	1032	2.55
41	A"	956	915	5.21
42	A"	888	849	0.12
43	A"	811	776	0.05
44	A"	455	435	0.89
45	A"	233	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35150.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33628.1 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 B3PW91/6-31G*

A	B	C
0.15032	0.14664	0.08457

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.325	0.000
H2	0.575	2.420	0.000
H3	1.711	1.076	0.000
C4	-0.008	0.744	1.261
C5	-0.008	0.744	-1.261
C6	-0.008	-0.789	-1.210
C7	-0.008	-0.789	1.210
N8	-0.606	-1.349	0.000
H9	-1.604	-1.138	0.000
H10	0.513	1.095	2.162
H11	0.513	1.095	-2.162
H12	-1.047	1.102	1.338
H13	-1.047	1.102	-1.338
H14	1.029	-1.153	-1.262
H15	1.029	-1.153	1.262
H16	-0.531	-1.208	-2.079
H17	-0.531	-1.208	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0974	1.1005	1.5319	1.5319	2.5204	2.5204	2.9496	3.3314	2.1778	2.1778	2.1640	2.1640	2.8077	2.8077	3.4796	3.4796
H2	1.0974		1.7608	2.1768	2.1768	3.4790	3.4790	3.9497	4.1723	2.5365	2.5365	2.4814	2.4814	3.8167	3.8167	4.3255	4.3255
H3	1.1005	1.7608		2.1582	2.1582	2.8106	2.8106	3.3540	3.9864	2.4722	2.4722	3.0656	3.0656	2.6505	2.6505	3.8164	3.8164
C4	1.5319	2.1768	2.1582		2.5218	2.9082	1.5341	2.5157	2.7711	1.0984	3.4801	1.1007	2.8213	3.3225	2.1623	3.9038	2.1805
C5	1.5319	2.1768	2.1582	2.5218		1.5341	2.9082	2.5157	2.7711	3.4801	1.0984	2.8213	1.1007	2.1623	3.3225	2.1805	3.9038
C6	2.5204	3.4790	2.8106	2.9082	1.5341		2.4204	1.4613	2.0325	3.8979	2.1744	3.3384	2.1607	1.1003	2.7052	1.0969	3.3566
C7	2.5204	3.4790	2.8106	1.5341	2.9082	2.4204		1.4613	2.0325	2.1744	3.8979	2.1607	3.3384	2.7052	1.1003	3.3566	1.0969
N8	2.9496	3.9497	3.3540	2.5157	2.5157	1.4613	1.4613		1.0193	3.4496	3.4496	2.8265	2.8265	2.0743	2.0743	2.0850	2.0850
H9	3.3314	4.1723	3.9864	2.7711	2.7711	2.0325	2.0325	1.0193		3.7605	3.7605	2.6679	2.6679	2.9189	2.9189	2.3404	2.3404
H10	2.1778	2.5365	2.4722	1.0984	3.4801	3.8979	2.1744	3.4496	3.7605		4.3240	1.7637	3.8316	4.1283	2.4763	4.9376	2.5302
H11	2.1778	2.5365	2.4722	3.4801	1.0984	2.1744	3.8979	3.4496	3.7605	4.3240		3.8316	1.7637	2.4763	4.1283	2.5302	4.9376
H12	2.1640	2.4814	3.0656	1.1007	2.8213	3.3384	2.1607	2.8265	2.6679	1.7637	3.8316		2.6759	4.0185	3.0653	4.1565	2.4802
H13	2.1640	2.4814	3.0656	2.8213	1.1007	2.1607	3.3384	2.8265	2.6679	3.8316	1.7637	2.6759		3.0653	4.0185	2.4802	4.1565
H14	2.8077	3.8167	2.6505	3.3225	2.1623	1.1003	2.7052	2.0743	2.9189	4.1283	2.4763	4.0185	3.0653		2.5234	1.7612	3.6869
H15	2.8077	3.8167	2.6505	2.1623	3.3225	2.7052	1.1003	2.0743	2.9189	2.4763	4.1283	3.0653	4.0185	2.5234		3.6869	1.7612
H16	3.4796	4.3255	3.8164	3.9038	2.1805	1.0969	3.3566	2.0850	2.3404	4.9376	2.5302	4.1565	2.4802	1.7612	3.6869		4.1577
H17	3.4796	4.3255	3.8164	2.1805	3.9038	3.3566	1.0969	2.0850	2.3404	2.5302	4.9376	2.4802	4.1565	3.6869	1.7612	4.1577

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.579	C1	C4	H10	110.702
C1	C4	H12	109.486	C1	C5	C6	110.579
C1	C5	H11	110.702	C1	C5	H13	109.486
H2	C1	H3	106.479	H2	C1	C4	110.684
H2	C1	C5	110.684	H3	C1	C4	109.038
H3	C1	C5	109.038	C4	C1	C5	110.795
C4	C7	N8	114.224	C4	C7	H15	109.220
C4	C7	H17	110.850	C5	C6	N8	114.224
C5	C6	H14	109.220	C5	C6	H16	110.850
C6	C5	H11	110.270	C6	C5	H13	109.071
C6	N8	C7	111.823	C6	N8	H9	108.733
C7	C4	H10	110.270	C7	C4	H12	109.071
C7	N8	H9	108.733	N8	C6	H14	107.309
N8	C6	H16	108.339	N8	C7	H15	107.309
N8	C7	H17	108.339	H10	C4	H12	106.639
H11	C5	H13	106.639	H14	C6	H16	106.565
H15	C7	H17	106.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	H	0.161
3	H	0.155
4	C	-0.318
5	C	-0.318
6	C	-0.198
7	C	-0.198
8	N	-0.541
9	H	0.304
10	H	0.157
11	H	0.157
12	H	0.149
13	H	0.149
14	H	0.162
15	H	0.162
16	H	0.164
17	H	0.164

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

	x	y	z	Total
	-0.290	1.175	0.000	1.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.418	-0.298	0.000
y	-0.298	-43.089	0.000
z	0.000	0.000	-37.489

Traceless
	x	y	z
x	3.871	-0.298	0.000
y	-0.298	-6.136	0.000
z	0.000	0.000	2.265

Polar
3z²-r²	4.529
x²-y²	6.671
xy	-0.298
xz	0.000
yz	0.000

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

	x	y	z
x	8.111	0.253	0.000
y	0.253	8.319	0.000
z	0.000	0.000	9.243

<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: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)