CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-251.108008
Energy at 298.15K
HF Energy	-250.211050
Nuclear repulsion energy	255.037264

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.21388	0.10056	0.07520

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.178	2.140	0.000
C2	0.461	0.706	0.000
H3	1.540	0.481	0.000
H4	0.578	2.590	0.819
H5	0.578	2.590	-0.819
C6	-0.181	-1.490	0.777
C7	-0.181	-1.490	-0.777
C8	-0.181	-0.007	-1.187
C9	-0.181	-0.007	1.187
H10	-1.042	-2.018	-1.188
H11	-1.042	-2.018	1.188
H12	0.711	-1.991	1.158
H13	0.711	-1.991	-1.158
H14	-1.200	0.375	-1.290
H15	-1.200	0.375	1.290
H16	0.343	0.173	-2.129
H17	0.343	0.173	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4617	2.1472	1.0159	1.0159	3.7296	3.7296	2.4795	2.4795	4.4934	4.4934	4.3240	4.3240	2.5842	2.5842	2.9034	2.9034
C2	1.4617		1.1024	2.0569	2.0569	2.4163	2.4163	1.5262	1.5262	3.3304	3.3304	2.9465	2.9465	2.1289	2.1289	2.1978	2.1978
H3	2.1472	1.1024		2.4584	2.4584	2.7289	2.7289	2.1465	2.1465	3.7842	3.7842	2.8530	2.8530	3.0303	3.0303	2.4616	2.4616
H4	1.0159	2.0569	2.4584		1.6371	4.1496	4.4456	3.3674	2.7301	5.2802	4.8981	4.5957	4.9911	3.5371	2.8789	3.8188	2.7592
H5	1.0159	2.0569	2.4584	1.6371		4.4456	4.1496	2.7301	3.3674	4.8981	5.2802	4.9911	4.5957	2.8789	3.5371	2.7592	3.8188
C6	3.7296	2.4163	2.7289	4.1496	4.4456		1.5542	2.4610	1.5385	2.2095	1.0906	1.0917	2.1888	2.9646	2.1862	3.3887	2.2058
C7	3.7296	2.4163	2.7289	4.4456	4.1496	1.5542		1.5385	2.4610	1.0906	2.2095	2.1888	1.0917	2.1862	2.9646	2.2058	3.3887
C8	2.4795	1.5262	2.1465	3.3674	2.7301	2.4610	1.5385		2.3740	2.1878	3.2290	3.1988	2.1759	1.0935	2.7055	1.0925	3.3617
C9	2.4795	1.5262	2.1465	2.7301	3.3674	1.5385	2.4610	2.3740		3.2290	2.1878	2.1759	3.1988	2.7055	1.0935	3.3617	1.0925
H10	4.4934	3.3304	3.7842	5.2802	4.8981	2.2095	1.0906	2.1878	3.2290		2.3759	2.9284	1.7531	2.4005	3.4484	2.7573	4.2093
H11	4.4934	3.3304	3.7842	4.8981	5.2802	1.0906	2.2095	3.2290	2.1878	2.3759		1.7531	2.9284	3.4484	2.4005	4.2093	2.7573
H12	4.3240	2.9465	2.8530	4.5957	4.9911	1.0917	2.1888	3.1988	2.1759	2.9284	1.7531		2.3158	3.9043	3.0447	3.9526	2.4006
H13	4.3240	2.9465	2.8530	4.9911	4.5957	2.1888	1.0917	2.1759	3.1988	1.7531	2.9284	2.3158		3.0447	3.9043	2.4006	3.9526
H14	2.5842	2.1289	3.0303	3.5371	2.8789	2.9646	2.1862	1.0935	2.7055	2.4005	3.4484	3.9043	3.0447		2.5796	1.7680	3.7562
H15	2.5842	2.1289	3.0303	2.8789	3.5371	2.1862	2.9646	2.7055	1.0935	3.4484	2.4005	3.0447	3.9043	2.5796		3.7562	1.7680
H16	2.9034	2.1978	2.4616	3.8188	2.7592	3.3887	2.2058	1.0925	3.3617	2.7573	4.2093	3.9526	2.4006	1.7680	3.7562		4.2577
H17	2.9034	2.1978	2.4616	2.7592	3.8188	2.2058	3.3887	3.3617	1.0925	4.2093	2.7573	2.4006	3.9526	3.7562	1.7680	4.2577

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.986	N1	C2	C8	112.148
N1	C2	C9	112.148	C2	N1	H4	110.957
C2	N1	H5	110.957	C2	C8	C7	104.076
C2	C8	H14	107.567	C2	C8	H16	113.087
C2	C9	C6	104.076	C2	C9	H15	107.567
C2	C9	H17	113.087	H3	C2	C8	108.409
H3	C2	C9	108.409	H4	N1	H5	107.360
C6	C7	C8	105.452	C6	C7	H10	112.131
C6	C7	H13	110.415	C6	C9	H15	111.203
C6	C9	H17	112.847	C7	C6	C9	105.452
C7	C6	H11	112.131	C7	C6	H12	110.415
C7	C8	H14	111.203	C7	C8	H16	112.847
C8	C2	C9	102.111	C8	C7	H10	111.505
C8	C7	H13	110.492	C9	C6	H11	111.505
C9	C6	H12	110.492	H10	C7	H13	106.903
H11	C6	H12	106.903	H14	C8	H16	107.960
H15	C9	H17	107.960

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)