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 B1B95/6-31G*

	hartrees
Energy at 0K	-251.761126
Energy at 298.15K	-251.775468
Nuclear repulsion energy	260.321027

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3373	0.79
2	A'	3130	2971	68.70
3	A'	3115	2957	18.05
4	A'	3111	2953	52.57
5	A'	3076	2920	15.41
6	A'	3055	2900	29.18
7	A'	2940	2791	148.50
8	A'	1532	1455	2.70
9	A'	1518	1441	6.90
10	A'	1506	1430	8.66
11	A'	1448	1375	4.20
12	A'	1400	1329	0.17
13	A'	1335	1267	0.65
14	A'	1303	1237	3.91
15	A'	1178	1119	6.54
16	A'	1081	1026	4.19
17	A'	1068	1014	9.53
18	A'	932	885	0.91
19	A'	883	838	19.96
20	A'	848	805	0.39
21	A'	788	748	84.23
22	A'	535	507	18.87
23	A'	428	406	6.89
24	A'	394	374	1.23
25	A'	246	233	1.28
26	A"	3126	2967	19.82
27	A"	3111	2953	80.47
28	A"	3076	2920	25.24
29	A"	2936	2788	27.18
30	A"	1523	1446	0.70
31	A"	1507	1431	0.33
32	A"	1496	1420	4.83
33	A"	1404	1333	0.32
34	A"	1382	1312	28.69
35	A"	1363	1294	8.68
36	A"	1311	1245	3.18
37	A"	1209	1148	11.02
38	A"	1182	1122	4.25
39	A"	1172	1113	7.67
40	A"	1086	1031	2.08
41	A"	989	939	0.82
42	A"	907	861	0.30
43	A"	826	784	0.25
44	A"	444	422	0.86
45	A"	250	237	0.46

Unscaled Zero Point Vibrational Energy (zpe) 35351.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33558.8 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 B1B95/6-31G*

A	B	C
0.15288	0.14961	0.08588

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.318	0.000
H2	0.590	2.411	0.000
H3	1.706	1.052	0.000
C4	-0.014	0.746	1.254
C5	-0.014	0.746	-1.254
C6	-0.014	-0.775	-1.201
C7	-0.014	-0.775	1.201
N8	-0.703	-1.216	0.000
H9	-0.780	-2.227	0.000
H10	0.505	1.089	2.154
H11	0.505	1.089	-2.154
H12	-1.052	1.090	1.318
H13	-1.052	1.090	-1.318
H14	1.033	-1.131	-1.241
H15	1.033	-1.131	1.241
H16	-0.531	-1.187	-2.072
H17	-0.531	-1.187	2.072

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0943	1.0979	1.5256	1.5256	2.5003	2.5003	2.8680	3.8187	2.1700	2.1700	2.1571	2.1571	2.7734	2.7734	3.4557	3.4557
H2	1.0943		1.7588	2.1699	2.1699	3.4580	3.4580	3.8503	4.8358	2.5283	2.5283	2.4849	2.4849	3.7793	3.7793	4.3007	4.3007
H3	1.0979	1.7588		2.1502	2.1502	2.7817	2.7817	3.3081	4.1141	2.4661	2.4661	3.0565	3.0565	2.5992	2.5992	3.7829	3.7829
C4	1.5256	2.1699	2.1502		2.5071	2.8876	1.5219	2.4279	3.3159	1.0944	3.4636	1.0951	2.7942	3.2931	2.1497	3.8813	2.1619
C5	1.5256	2.1699	2.1502	2.5071		1.5219	2.8876	2.4279	3.3159	3.4636	1.0944	2.7942	1.0951	2.1497	3.2931	2.1619	3.8813
C6	2.5003	3.4580	2.7817	2.8876	1.5219		2.4020	1.4529	2.0337	3.8729	2.1571	3.3018	2.1379	1.1075	2.6812	1.0937	3.3393
C7	2.5003	3.4580	2.7817	1.5219	2.8876	2.4020		1.4529	2.0337	2.1571	3.8729	2.1379	3.3018	2.6812	1.1075	3.3393	1.0937
N8	2.8680	3.8503	3.3081	2.4279	2.4279	1.4529	1.4529		1.0139	3.3781	3.3781	2.6793	2.6793	2.1361	2.1361	2.0796	2.0796
H9	3.8187	4.8358	4.1141	3.3159	3.3159	2.0337	2.0337	1.0139		4.1576	4.1576	3.5800	3.5800	2.4554	2.4554	2.3318	2.3318
H10	2.1700	2.5283	2.4661	1.0944	3.4636	3.8729	2.1571	3.3781	4.1576		4.3073	1.7669	3.8047	4.0907	2.4581	4.9106	2.5024
H11	2.1700	2.5283	2.4661	3.4636	1.0944	2.1571	3.8729	3.3781	4.1576	4.3073		3.8047	1.7669	2.4581	4.0907	2.5024	4.9106
H12	2.1571	2.4849	3.0565	1.0951	2.7942	3.3018	2.1379	2.6793	3.5800	1.7669	3.8047		2.6359	3.9791	3.0480	4.1172	2.4549
H13	2.1571	2.4849	3.0565	2.7942	1.0951	2.1379	3.3018	2.6793	3.5800	3.8047	1.7669	2.6359		3.0480	3.9791	2.4549	4.1172
H14	2.7734	3.7793	2.5992	3.2931	2.1497	1.1075	2.6812	2.1361	2.4554	4.0907	2.4581	3.9791	3.0480		2.4822	1.7729	3.6648
H15	2.7734	3.7793	2.5992	2.1497	3.2931	2.6812	1.1075	2.1361	2.4554	2.4581	4.0907	3.0480	3.9791	2.4822		3.6648	1.7729
H16	3.4557	4.3007	3.7829	3.8813	2.1619	1.0937	3.3393	2.0796	2.3318	4.9106	2.5024	4.1172	2.4549	1.7729	3.6648		4.1446
H17	3.4557	4.3007	3.7829	2.1619	3.8813	3.3393	1.0937	2.0796	2.3318	2.5024	4.9106	2.4549	4.1172	3.6648	1.7729	4.1446

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.259	C1	C4	H10	110.762
C1	C4	H12	109.698	C1	C5	C6	110.259
C1	C5	H11	110.762	C1	C5	H13	109.698
H2	C1	H3	106.704	H2	C1	C4	110.762
H2	C1	C5	110.762	H3	C1	C4	109.000
H3	C1	C5	109.000	C4	C1	C5	110.508
C4	C7	N8	109.380	C4	C7	H15	108.661
C4	C7	H17	110.417	C5	C6	N8	109.380
C5	C6	H14	108.661	C5	C6	H16	110.417
C6	C5	H11	109.998	C6	C5	H13	108.451
C6	N8	C7	111.506	C6	N8	H9	109.779
C7	C4	H10	109.998	C7	C4	H12	108.451
C7	N8	H9	109.779	N8	C6	H14	112.389
N8	C6	H16	108.676	N8	C7	H15	112.389
N8	C7	H17	108.676	H10	C4	H12	107.605
H11	C5	H13	107.605	H14	C6	H16	107.303
H15	C7	H17	107.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	H	0.157
3	H	0.147
4	C	-0.298
5	C	-0.298
6	C	-0.171
7	C	-0.171
8	N	-0.566
9	H	0.312
10	H	0.152
11	H	0.152
12	H	0.164
13	H	0.164
14	H	0.125
15	H	0.125
16	H	0.158
17	H	0.158

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

	x	y	z	Total
	0.694	-0.522	0.000	0.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.753	-0.031	0.000
y	-0.031	-35.834	0.000
z	0.000	0.000	-37.502

Traceless
	x	y	z
x	-4.085	-0.031	0.000
y	-0.031	3.294	0.000
z	0.000	0.000	0.791

Polar
3z²-r²	1.583
x²-y²	-4.919
xy	-0.031
xz	0.000
yz	0.000

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

	x	y	z
x	7.783	0.309	0.000
y	0.309	8.709	0.000
z	0.000	0.000	9.148

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-251.760724
Energy at 298.15K	-251.774982
Nuclear repulsion energy	259.542588

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3321	1.92
2	A'	3108	2951	69.71
3	A'	3102	2945	41.28
4	A'	3096	2939	44.09
5	A'	3047	2892	70.29
6	A'	3044	2890	24.00
7	A'	3040	2886	11.33
8	A'	1520	1443	2.45
9	A'	1503	1426	13.51
10	A'	1501	1425	1.81
11	A'	1411	1339	6.30
12	A'	1396	1325	0.99
13	A'	1354	1285	0.12
14	A'	1292	1226	9.88
15	A'	1197	1137	3.37
16	A'	1063	1009	0.80
17	A'	1025	973	8.97
18	A'	935	888	9.45
19	A'	872	828	48.57
20	A'	835	793	0.36
21	A'	782	742	97.28
22	A'	535	508	2.71
23	A'	427	405	1.02
24	A'	383	364	6.00
25	A'	240	228	4.81
26	A"	3106	2949	34.75
27	A"	3094	2937	73.59
28	A"	3044	2889	2.04
29	A"	3038	2884	41.29
30	A"	1511	1434	7.00
31	A"	1499	1423	4.82
32	A"	1488	1413	3.97
33	A"	1397	1326	1.25
34	A"	1383	1313	2.78
35	A"	1356	1287	0.82
36	A"	1310	1244	0.88
37	A"	1234	1171	16.52
38	A"	1155	1097	16.30
39	A"	1127	1070	0.73
40	A"	1080	1025	2.57
41	A"	952	904	4.99
42	A"	894	849	0.16
43	A"	807	767	0.03
44	A"	446	423	0.93
45	A"	233	221	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35179.9 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33396.2 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 B1B95/6-31G*

A	B	C
0.15139	0.14768	0.08533

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	1.316	0.000
H2	0.593	2.410	0.000
H3	1.711	1.052	0.000
C4	-0.008	0.742	1.256
C5	-0.008	0.742	-1.256
C6	-0.008	-0.786	-1.204
C7	-0.008	-0.786	1.204
N8	-0.614	-1.340	0.000
H9	-1.607	-1.113	0.000
H10	0.506	1.094	2.158
H11	0.506	1.094	-2.158
H12	-1.046	1.098	1.324
H13	-1.046	1.098	-1.324
H14	1.028	-1.149	-1.243
H15	1.028	-1.149	1.243
H16	-0.521	-1.208	-2.076
H17	-0.521	-1.208	2.076

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0953	1.0987	1.5274	1.5274	2.5090	2.5090	2.9389	3.3120	2.1734	2.1734	2.1586	2.1586	2.7863	2.7863	3.4688	3.4688
H2	1.0953		1.7589	2.1726	2.1726	3.4680	3.4680	3.9392	4.1535	2.5287	2.5287	2.4822	2.4822	3.7940	3.7940	4.3166	4.3166
H3	1.0987	1.7589		2.1520	2.1520	2.7906	2.7906	3.3361	3.9622	2.4717	2.4717	3.0591	3.0591	2.6180	2.6180	3.7940	3.7940
C4	1.5274	2.1726	2.1520		2.5117	2.8963	1.5292	2.5057	2.7521	1.0963	3.4699	1.0988	2.8037	3.3002	2.1562	3.8937	2.1760
C5	1.5274	2.1726	2.1520	2.5117		1.5292	2.8963	2.5057	2.7521	3.4699	1.0963	2.8037	1.0988	2.1562	3.3002	2.1760	3.8937
C6	2.5090	3.4680	2.7906	2.8963	1.5292		2.4087	1.4574	2.0279	3.8861	2.1699	3.3198	2.1543	1.0986	2.6820	1.0949	3.3463
C7	2.5090	3.4680	2.7906	1.5292	2.8963	2.4087		1.4574	2.0279	2.1699	3.8861	2.1543	3.3198	2.6820	1.0986	3.3463	1.0949
N8	2.9389	3.9392	3.3361	2.5057	2.5057	1.4574	1.4574		1.0180	3.4400	3.4400	2.8077	2.8077	2.0683	2.0683	2.0819	2.0819
H9	3.3120	4.1535	3.9622	2.7521	2.7521	2.0279	2.0279	1.0180		3.7405	3.7405	2.6379	2.6379	2.9134	2.9134	2.3446	2.3446
H10	2.1734	2.5287	2.4717	1.0963	3.4699	3.8861	2.1699	3.4400	3.7405		4.3152	1.7615	3.8123	4.1063	2.4774	4.9265	2.5213
H11	2.1734	2.5287	2.4717	3.4699	1.0963	2.1699	3.8861	3.4400	3.7405	4.3152		3.8123	1.7615	2.4774	4.1063	2.5213	4.9265
H12	2.1586	2.4822	3.0591	1.0988	2.8037	3.3198	2.1543	2.8077	2.6379	1.7615	3.8123		2.6489	3.9922	3.0585	4.1414	2.4810
H13	2.1586	2.4822	3.0591	2.8037	1.0988	2.1543	3.3198	2.8077	2.6379	3.8123	1.7615	2.6489		3.0585	3.9922	2.4810	4.1414
H14	2.7863	3.7940	2.6180	3.3002	2.1562	1.0986	2.6820	2.0683	2.9134	4.1063	2.4774	3.9922	3.0585		2.4853	1.7593	3.6622
H15	2.7863	3.7940	2.6180	2.1562	3.3002	2.6820	1.0986	2.0683	2.9134	2.4774	4.1063	3.0585	3.9922	2.4853		3.6622	1.7593
H16	3.4688	4.3166	3.7940	3.8937	2.1760	1.0949	3.3463	2.0819	2.3446	4.9265	2.5213	4.1414	2.4810	1.7593	3.6622		4.1512
H17	3.4688	4.3166	3.7940	2.1760	3.8937	3.3463	1.0949	2.0819	2.3446	2.5213	4.9265	2.4810	4.1414	3.6622	1.7593	4.1512

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.341	C1	C4	H10	110.794
C1	C4	H12	109.479	C1	C5	C6	110.341
C1	C5	H11	110.794	C1	C5	H13	109.479
H2	C1	H3	106.580	H2	C1	C4	110.794
H2	C1	C5	110.794	H3	C1	C4	108.971
H3	C1	C5	108.971	C4	C1	C5	110.614
C4	C7	N8	114.040	C4	C7	H15	109.177
C4	C7	H17	110.956	C5	C6	N8	114.040
C5	C6	H14	109.177	C5	C6	H16	110.956
C6	C5	H11	110.385	C6	C5	H13	109.019
C6	N8	C7	111.454	C6	N8	H9	108.714
C7	C4	H10	110.385	C7	C4	H12	109.019
C7	N8	H9	108.714	N8	C6	H14	107.207
N8	C6	H16	108.480	N8	C7	H15	107.207
N8	C7	H17	108.480	H10	C4	H12	106.737
H11	C5	H13	106.737	H14	C6	H16	106.660
H15	C7	H17	106.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	H	0.155
3	H	0.149
4	C	-0.306
5	C	-0.306
6	C	-0.188
7	C	-0.188
8	N	-0.535
9	H	0.299
10	H	0.152
11	H	0.152
12	H	0.143
13	H	0.143
14	H	0.156
15	H	0.156
16	H	0.158
17	H	0.158

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

	x	y	z	Total
	-0.270	1.177	0.000	1.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.502	-0.357	0.000
y	-0.357	-43.042	0.000
z	0.000	0.000	-37.502

Traceless
	x	y	z
x	3.769	-0.357	0.000
y	-0.357	-6.040	0.000
z	0.000	0.000	2.271

Polar
3z²-r²	4.542
x²-y²	6.540
xy	-0.357
xz	0.000
yz	0.000

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

	x	y	z
x	8.091	0.247	0.000
y	0.247	8.292	0.000
z	0.000	0.000	9.215

<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: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)