CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	NH axial	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

NH axial

¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-250.189239
Energy at 298.15K	-250.203333
Nuclear repulsion energy	255.782812

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3127	6.95
2	A'	3028	2888	74.81
3	A'	3018	2878	25.16
4	A'	3011	2871	29.89
5	A'	2967	2829	37.41
6	A'	2962	2824	17.97
7	A'	2961	2823	19.48
8	A'	1498	1428	6.99
9	A'	1486	1417	12.77
10	A'	1476	1407	8.01
11	A'	1369	1306	0.38
12	A'	1357	1294	0.38
13	A'	1311	1250	0.50
14	A'	1265	1206	3.53
15	A'	1162	1108	3.93
16	A'	1031	983	1.54
17	A'	988	942	3.12
18	A'	912	869	22.06
19	A'	834	795	11.81
20	A'	800	763	6.87
21	A'	685	653	136.56
22	A'	524	500	1.05
23	A'	420	400	2.55
24	A'	378	361	6.50
25	A'	234	223	5.17
26	A"	3024	2884	14.86
27	A"	3010	2870	68.78
28	A"	2963	2826	4.07
29	A"	2960	2822	39.47
30	A"	1485	1416	0.42
31	A"	1475	1407	10.32
32	A"	1459	1391	2.18
33	A"	1354	1291	0.04
34	A"	1344	1281	0.00
35	A"	1339	1276	3.26
36	A"	1297	1237	0.47
37	A"	1189	1134	9.50
38	A"	1124	1072	0.64
39	A"	1059	1009	8.46
40	A"	1053	1004	12.61
41	A"	932	889	7.51
42	A"	848	809	0.67
43	A"	785	749	0.00
44	A"	439	419	1.42
45	A"	227	217	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34159.4 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 32571.0 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 PBEPBE/3-21G*

A	B	C
0.14677	0.14350	0.08303

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	1.319	0.000
H2	0.646	2.425	0.000
H3	1.740	1.010	0.000
C4	-0.009	0.758	1.272
C5	-0.009	0.758	-1.272
C6	-0.009	-0.794	-1.228
C7	-0.009	-0.794	1.228
N8	-0.641	-1.360	0.000
H9	-1.654	-1.129	0.000
H10	0.510	1.113	2.182
H11	0.510	1.113	-2.182
H12	-1.057	1.118	1.315
H13	-1.057	1.118	-1.315
H14	1.039	-1.152	-1.247
H15	1.039	-1.152	1.247
H16	-0.528	-1.213	-2.109
H17	-0.528	-1.213	2.109

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1057	1.1091	1.5493	1.5493	2.5380	2.5380	2.9847	3.3790	2.1978	2.1978	2.1833	2.1833	2.7920	2.7920	3.5081	3.5081
H2	1.1057		1.7878	2.1969	2.1969	3.5067	3.5067	3.9975	4.2334	2.5493	2.5493	2.5175	2.5175	3.8081	3.8081	4.3656	4.3656
H3	1.1091	1.7878		2.1770	2.1770	2.7968	2.7968	3.3592	4.0119	2.5065	2.5065	3.0919	3.0919	2.5926	2.5926	3.8123	3.8123
C4	1.5493	2.1969	2.1770		2.5435	2.9423	1.5519	2.5495	2.8076	1.1069	3.5107	1.1085	2.8140	3.3297	2.1784	3.9474	2.2028
C5	1.5493	2.1969	2.1770	2.5435		1.5519	2.9423	2.5495	2.8076	3.5107	1.1069	2.8140	1.1085	2.1784	3.3297	2.2028	3.9474
C6	2.5380	3.5067	2.7968	2.9423	1.5519		2.4567	1.4928	2.0803	3.9418	2.1947	3.3496	2.1812	1.1077	2.7115	1.1049	3.4036
C7	2.5380	3.5067	2.7968	1.5519	2.9423	2.4567		1.4928	2.0803	2.1947	3.9418	2.1812	3.3496	2.7115	1.1077	3.4036	1.1049
N8	2.9847	3.9975	3.3592	2.5495	2.5495	1.4928	1.4928		1.0395	3.4934	3.4934	2.8356	2.8356	2.1019	2.1019	2.1174	2.1174
H9	3.3790	4.2334	4.0119	2.8076	2.8076	2.0803	2.0803	1.0395		3.8047	3.8047	2.6710	2.6710	2.9677	2.9677	2.3925	2.3925
H10	2.1978	2.5493	2.5065	1.1069	3.5107	3.9418	2.1947	3.4934	3.8047		4.3640	1.7909	3.8322	4.1433	2.5073	4.9904	2.5485
H11	2.1978	2.5493	2.5065	3.5107	1.1069	2.1947	3.9418	3.4934	3.8047	4.3640		3.8322	1.7909	2.5073	4.1433	2.5485	4.9904
H12	2.1833	2.5175	3.0919	1.1085	2.8140	3.3496	2.1812	2.8356	2.6710	1.7909	3.8322		2.6303	4.0131	3.0898	4.1757	2.5179
H13	2.1833	2.5175	3.0919	2.8140	1.1085	2.1812	3.3496	2.8356	2.6710	3.8322	1.7909	2.6303		3.0898	4.0131	2.5179	4.1757
H14	2.7920	3.8081	2.5926	3.3297	2.1784	1.1077	2.7115	2.1019	2.9677	4.1433	2.5073	4.0131	3.0898		2.4933	1.7897	3.7042
H15	2.7920	3.8081	2.5926	2.1784	3.3297	2.7115	1.1077	2.1019	2.9677	2.5073	4.1433	3.0898	4.0131	2.4933		3.7042	1.7897
H16	3.5081	4.3656	3.8123	3.9474	2.2028	1.1049	3.4036	2.1174	2.3925	4.9904	2.5485	4.1757	2.5179	1.7897	3.7042		4.2185
H17	3.5081	4.3656	3.8123	2.2028	3.9474	3.4036	1.1049	2.1174	2.3925	2.5485	4.9904	2.5179	4.1757	3.7042	1.7897	4.2185

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	109.852	C1	C4	H10	110.565
C1	C4	H12	109.349	C1	C5	C6	109.852
C1	C5	H11	110.565	C1	C5	H13	109.349
H2	C1	H3	107.645	H2	C1	C4	110.564
H2	C1	C5	110.564	H3	C1	C4	108.827
H3	C1	C5	108.827	C4	C1	C5	110.340
C4	C7	N8	113.713	C4	C7	H15	108.839
C4	C7	H17	110.900	C5	C6	N8	113.713
C5	C6	H14	108.839	C5	C6	H16	110.900
C6	C5	H11	110.145	C6	C5	H13	109.012
C6	N8	C7	110.748	C6	N8	H9	109.163
C7	C4	H10	110.145	C7	C4	H12	109.012
C7	N8	H9	109.163	N8	C6	H14	106.926
N8	C6	H16	108.272	N8	C7	H15	106.926
N8	C7	H17	108.272	H10	C4	H12	107.875
H11	C5	H13	107.875	H14	C6	H16	107.971
H15	C7	H17	107.971

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.395
2	H	0.202
3	H	0.198
4	C	-0.411
5	C	-0.411
6	C	-0.274
7	C	-0.274
8	N	-0.510
9	H	0.262
10	H	0.196
11	H	0.196
12	H	0.192
13	H	0.192
14	H	0.211
15	H	0.211
16	H	0.208
17	H	0.208

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

	x	y	z	Total
	-0.264	1.190	0.000	1.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.785	-0.382	0.000
y	-0.382	-43.613	0.000
z	0.000	0.000	-37.644

Traceless
	x	y	z
x	3.843	-0.382	0.000
y	-0.382	-6.398	0.000
z	0.000	0.000	2.555

Polar
3z²-r²	5.110
x²-y²	6.828
xy	-0.382
xz	0.000
yz	0.000

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

	x	y	z
x	7.884	0.307	0.000
y	0.307	8.016	0.000
z	0.000	0.000	9.115

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: PBEPBE/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)