CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	NH equatorial	¹A^'
1	2	yes	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-250.449463
Energy at 298.15K	-250.463766
Nuclear repulsion energy	258.059021

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3318	1.44
2	A'	3122	2995	60.13
3	A'	3095	2969	9.19
4	A'	3091	2965	44.82
5	A'	3061	2936	10.54
6	A'	3040	2916	22.89
7	A'	2922	2804	133.49
8	A'	1549	1486	7.26
9	A'	1534	1472	7.03
10	A'	1528	1466	13.38
11	A'	1439	1380	0.35
12	A'	1400	1343	2.11
13	A'	1333	1279	0.22
14	A'	1323	1269	1.95
15	A'	1172	1125	1.53
16	A'	1079	1035	9.55
17	A'	1061	1018	2.15
18	A'	915	878	3.68
19	A'	879	843	3.23
20	A'	825	791	0.99
21	A'	696	668	100.06
22	A'	532	510	36.83
23	A'	432	415	14.53
24	A'	388	373	4.13
25	A'	240	231	1.33
26	A"	3115	2988	8.06
27	A"	3091	2965	68.77
28	A"	3061	2937	25.83
29	A"	2916	2797	26.46
30	A"	1539	1476	0.04
31	A"	1518	1456	1.70
32	A"	1511	1449	5.82
33	A"	1398	1341	0.22
34	A"	1396	1339	0.23
35	A"	1368	1313	25.20
36	A"	1327	1273	1.31
37	A"	1212	1163	0.04
38	A"	1199	1150	12.51
39	A"	1125	1079	21.12
40	A"	1080	1036	1.44
41	A"	1004	963	0.74
42	A"	883	847	0.80
43	A"	830	797	0.08
44	A"	449	431	1.07
45	A"	246	236	0.71

Unscaled Zero Point Vibrational Energy (zpe) 35189.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33760.6 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 B3PW91/3-21G*

A	B	C
0.14946	0.14751	0.08450

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.314	0.000
H2	0.637	2.411	0.000
H3	1.727	1.010	0.000
C4	-0.015	0.755	1.263
C5	-0.015	0.755	-1.263
C6	-0.015	-0.781	-1.222
C7	-0.015	-0.781	1.222
N8	-0.717	-1.219	0.000
H9	-0.879	-2.230	0.000
H10	0.500	1.105	2.167
H11	0.500	1.105	-2.167
H12	-1.057	1.095	1.295
H13	-1.057	1.095	-1.295
H14	1.037	-1.133	-1.263
H15	1.037	-1.133	1.263
H16	-0.545	-1.183	-2.093
H17	-0.545	-1.183	2.093

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0977	1.1006	1.5410	1.5410	2.5195	2.5195	2.8872	3.8667	2.1837	2.1837	2.1690	2.1690	2.7782	2.7782	3.4768	3.4768
H2	1.0977		1.7751	2.1821	2.1821	3.4793	3.4793	3.8743	4.8819	2.5339	2.5339	2.5058	2.5058	3.7837	3.7837	4.3236	4.3236
H3	1.1006	1.7751		2.1662	2.1662	2.7806	2.7806	3.3076	4.1571	2.4920	2.4920	3.0715	3.0715	2.5813	2.5813	3.7882	3.7882
C4	1.5410	2.1821	2.1662		2.5258	2.9212	1.5365	2.4464	3.3541	1.0978	3.4860	1.0969	2.7829	3.3245	2.1614	3.9114	2.1738
C5	1.5410	2.1821	2.1662	2.5258		1.5365	2.9212	2.4464	3.3541	3.4860	1.0978	2.7829	1.0969	2.1614	3.3245	2.1738	3.9114
C6	2.5195	3.4793	2.7806	2.9212	1.5365		2.4438	1.4760	2.0829	3.9124	2.1714	3.3076	2.1473	1.1098	2.7213	1.0964	3.3812
C7	2.5195	3.4793	2.7806	1.5365	2.9212	2.4438		1.4760	2.0829	2.1714	3.9124	2.1473	3.3076	2.7213	1.1098	3.3812	1.0964
N8	2.8872	3.8743	3.3076	2.4464	2.4464	1.4760	1.4760		1.0236	3.4028	3.4028	2.6733	2.6733	2.1634	2.1634	2.1005	2.1005
H9	3.8667	4.8819	4.1571	3.3541	3.3541	2.0829	2.0829	1.0236		4.2092	4.2092	3.5724	3.5724	2.5431	2.5431	2.3641	2.3641
H10	2.1837	2.5339	2.4920	1.0978	3.4860	3.9124	2.1714	3.4028	4.2092		4.3342	1.7849	3.7962	4.1309	2.4728	4.9473	2.5163
H11	2.1837	2.5339	2.4920	3.4860	1.0978	2.1714	3.9124	3.4028	4.2092	4.3342		3.7962	1.7849	2.4728	4.1309	2.5163	4.9473
H12	2.1690	2.5058	3.0715	1.0969	2.7829	3.3076	2.1473	2.6733	3.5724	1.7849	3.7962		2.5899	3.9867	3.0579	4.1144	2.4670
H13	2.1690	2.5058	3.0715	2.7829	1.0969	2.1473	3.3076	2.6733	3.5724	3.7962	1.7849	2.5899		3.0579	3.9867	2.4670	4.1144
H14	2.7782	3.7837	2.5813	3.3245	2.1614	1.1098	2.7213	2.1634	2.5431	4.1309	2.4728	3.9867	3.0579		2.5263	1.7875	3.7110
H15	2.7782	3.7837	2.5813	2.1614	3.3245	2.7213	1.1098	2.1634	2.5431	2.4728	4.1309	3.0579	3.9867	2.5263		3.7110	1.7875
H16	3.4768	4.3236	3.7882	3.9114	2.1738	1.0964	3.3812	2.1005	2.3641	4.9473	2.5163	4.1144	2.4670	1.7875	3.7110		4.1863
H17	3.4768	4.3236	3.7882	2.1738	3.9114	3.3812	1.0964	2.1005	2.3641	2.5163	4.9473	2.4670	4.1144	3.7110	1.7875	4.1863

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	109.910	C1	C4	H10	110.569
C1	C4	H12	109.469	C1	C5	C6	109.910
C1	C5	H11	110.569	C1	C5	H13	109.469
H2	C1	H3	107.707	H2	C1	C4	110.456
H2	C1	C5	110.456	H3	C1	C4	109.044
H3	C1	C5	109.044	C4	C1	C5	110.078
C4	C7	N8	108.587	C4	C7	H15	108.443
C4	C7	H17	110.185	C5	C6	N8	108.587
C5	C6	H14	108.443	C5	C6	H16	110.185
C6	C5	H11	109.913	C6	C5	H13	108.095
C6	N8	C7	111.757	C6	N8	H9	111.596
C7	C4	H10	109.913	C7	C4	H12	108.095
C7	N8	H9	111.596	N8	C6	H14	112.807
N8	C6	H16	108.584	N8	C7	H15	112.807
N8	C7	H17	108.584	H10	C4	H12	108.838
H11	C5	H13	108.838	H14	C6	H16	108.228
H15	C7	H17	108.228

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	H	0.211
3	H	0.203
4	C	-0.406
5	C	-0.406
6	C	-0.260
7	C	-0.260
8	N	-0.579
9	H	0.284
10	H	0.202
11	H	0.202
12	H	0.223
13	H	0.223
14	H	0.176
15	H	0.176
16	H	0.216
17	H	0.216

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

	x	y	z	Total
	0.684	-0.643	0.000	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.880	0.220	0.000
y	0.220	-35.893	0.000
z	0.000	0.000	-37.422

Traceless
	x	y	z
x	-4.222	0.220	0.000
y	0.220	3.257	0.000
z	0.000	0.000	0.964

Polar
3z²-r²	1.929
x²-y²	-4.986
xy	0.220
xz	0.000
yz	0.000

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

	x	y	z
x	7.376	0.382	0.000
y	0.382	8.298	0.000
z	0.000	0.000	8.767

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-250.449849
Energy at 298.15K	-250.464100
Nuclear repulsion energy	257.342457

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3285	2.23
2	A'	3107	2981	76.19
3	A'	3096	2970	23.75
4	A'	3089	2963	30.15
5	A'	3047	2923	38.66
6	A'	3041	2917	20.59
7	A'	3039	2916	16.99
8	A'	1543	1480	7.64
9	A'	1531	1469	14.48
10	A'	1523	1461	6.86
11	A'	1414	1357	0.63
12	A'	1398	1342	0.64
13	A'	1353	1298	0.07
14	A'	1307	1254	4.62
15	A'	1197	1148	2.65
16	A'	1062	1019	2.41
17	A'	1016	975	3.81
18	A'	927	889	15.73
19	A'	862	827	14.10
20	A'	819	786	5.88
21	A'	688	660	157.12
22	A'	542	520	1.99
23	A'	433	415	2.93
24	A'	383	368	8.41
25	A'	238	228	6.48
26	A"	3103	2977	15.21
27	A"	3089	2963	65.85
28	A"	3043	2919	7.73
29	A"	3039	2916	33.93
30	A"	1530	1468	0.77
31	A"	1522	1460	10.06
32	A"	1505	1443	4.72
33	A"	1398	1341	0.20
34	A"	1388	1331	0.21
35	A"	1383	1327	2.54
36	A"	1335	1281	0.41
37	A"	1231	1181	10.58
38	A"	1160	1113	0.86
39	A"	1103	1058	19.36
40	A"	1083	1039	2.25
41	A"	963	924	7.93
42	A"	871	836	0.56
43	A"	812	779	0.00
44	A"	453	434	1.37
45	A"	233	224	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35157.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33730.4 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 B3PW91/3-21G*

A	B	C
0.14819	0.14551	0.08395

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.313	0.000
H2	0.637	2.410	0.000
H3	1.728	1.011	0.000
C4	-0.010	0.753	1.266
C5	-0.010	0.753	-1.266
C6	-0.010	-0.791	-1.224
C7	-0.010	-0.791	1.224
N8	-0.633	-1.344	0.000
H9	-1.643	-1.161	0.000
H10	0.508	1.106	2.169
H11	0.508	1.106	-2.169
H12	-1.048	1.112	1.312
H13	-1.048	1.112	-1.312
H14	1.029	-1.148	-1.250
H15	1.029	-1.148	1.250
H16	-0.528	-1.206	-2.096
H17	-0.528	-1.206	2.096

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0977	1.1006	1.5420	1.5420	2.5262	2.5262	2.9583	3.3864	2.1845	2.1845	2.1706	2.1706	2.7829	2.7829	3.4887	3.4887
H2	1.0977		1.7735	2.1834	2.1834	3.4868	3.4868	3.9625	4.2370	2.5339	2.5339	2.4993	2.4993	3.7910	3.7910	4.3388	4.3388
H3	1.1006	1.7735		2.1655	2.1655	2.7864	2.7864	3.3346	4.0105	2.4902	2.4902	3.0723	3.0723	2.5907	2.5907	3.7948	3.7948
C4	1.5420	2.1834	2.1655		2.5322	2.9292	1.5439	2.5271	2.8168	1.0985	3.4913	1.1000	2.8022	3.3197	2.1661	3.9252	2.1896
C5	1.5420	2.1834	2.1655	2.5322		1.5439	2.9292	2.5271	2.8168	3.4913	1.0985	2.8022	1.1000	2.1661	3.3197	2.1896	3.9252
C6	2.5262	3.4868	2.7864	2.9292	1.5439		2.4472	1.4803	2.0742	3.9205	2.1809	3.3355	2.1693	1.0991	2.7063	1.0965	3.3851
C7	2.5262	3.4868	2.7864	1.5439	2.9292	2.4472		1.4803	2.0742	2.1809	3.9205	2.1693	3.3355	2.7063	1.0991	3.3851	1.0965
N8	2.9583	3.9625	3.3346	2.5271	2.5271	1.4803	1.4803		1.0267	3.4645	3.4645	2.8148	2.8148	2.0886	2.0886	2.1027	2.1027
H9	3.3864	4.2370	4.0105	2.8168	2.8168	2.0742	2.0742	1.0267		3.8036	3.8036	2.6909	2.6909	2.9502	2.9502	2.3740	2.3740
H10	2.1845	2.5339	2.4902	1.0985	3.4913	3.9205	2.1809	3.4645	3.8036		4.3372	1.7765	3.8122	4.1272	2.4889	4.9600	2.5344
H11	2.1845	2.5339	2.4902	3.4913	1.0985	2.1809	3.9205	3.4645	3.8036	4.3372		3.8122	1.7765	2.4889	4.1272	2.5344	4.9600
H12	2.1706	2.4993	3.0723	1.1000	2.8022	3.3355	2.1693	2.8148	2.6909	1.7765	3.8122		2.6231	3.9979	3.0704	4.1536	2.5017
H13	2.1706	2.4993	3.0723	2.8022	1.1000	2.1693	3.3355	2.8148	2.6909	3.8122	1.7765	2.6231		3.0704	3.9979	2.5017	4.1536
H14	2.7829	3.7910	2.5907	3.3197	2.1661	1.0991	2.7063	2.0886	2.9502	4.1272	2.4889	3.9979	3.0704		2.4991	1.7738	3.6907
H15	2.7829	3.7910	2.5907	2.1661	3.3197	2.7063	1.0991	2.0886	2.9502	2.4889	4.1272	3.0704	3.9979	2.4991		3.6907	1.7738
H16	3.4887	4.3388	3.7948	3.9252	2.1896	1.0965	3.3851	2.1027	2.3740	4.9600	2.5344	4.1536	2.5017	1.7738	3.6907		4.1913
H17	3.4887	4.3388	3.7948	2.1896	3.9252	3.3851	1.0965	2.1027	2.3740	2.5344	4.9600	2.5017	4.1536	3.6907	1.7738	4.1913

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	109.898	C1	C4	H10	110.519
C1	C4	H12	109.347	C1	C5	C6	109.898
C1	C5	H11	110.519	C1	C5	H13	109.347
H2	C1	H3	107.561	H2	C1	C4	110.490
H2	C1	C5	110.490	H3	C1	C4	108.920
H3	C1	C5	108.920	C4	C1	C5	110.387
C4	C7	N8	113.347	C4	C7	H15	108.920
C4	C7	H17	110.913	C5	C6	N8	113.347
C5	C6	H14	108.920	C5	C6	H16	110.913
C6	C5	H11	110.106	C6	C5	H13	109.118
C6	N8	C7	111.497	C6	N8	H9	110.350
C7	C4	H10	110.106	C7	C4	H12	109.118
C7	N8	H9	110.350	N8	C6	H14	107.216
N8	C6	H16	108.460	N8	C7	H15	107.216
N8	C7	H17	108.460	H10	C4	H12	107.809
H11	C5	H13	107.809	H14	C6	H16	107.777
H15	C7	H17	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	H	0.212
3	H	0.207
4	C	-0.431
5	C	-0.431
6	C	-0.271
7	C	-0.271
8	N	-0.562
9	H	0.276
10	H	0.206
11	H	0.206
12	H	0.201
13	H	0.201
14	H	0.219
15	H	0.219
16	H	0.218
17	H	0.218

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

	x	y	z	Total
	-0.290	1.201	0.000	1.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.505	-0.292	0.000
y	-0.292	-43.491	0.000
z	0.000	0.000	-37.370

Traceless
	x	y	z
x	3.925	-0.292	0.000
y	-0.292	-6.553	0.000
z	0.000	0.000	2.628

Polar
3z²-r²	5.256
x²-y²	6.986
xy	-0.292
xz	0.000
yz	0.000

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

	x	y	z
x	7.698	0.272	0.000
y	0.272	7.737	0.000
z	0.000	0.000	8.790

<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: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)