CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.144500
Energy at 298.15K
HF Energy	-234.217899
Nuclear repulsion energy	253.287888

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.20914	0.09795	0.07386

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.242	2.210	0.000
C2	0.457	0.702	0.000
C3	-0.168	-0.032	1.193
C4	-0.168	-0.032	-1.193
C5	-0.168	-1.516	-0.777
C6	-0.168	-1.516	0.777
H7	0.687	2.671	-0.882
H8	0.687	2.671	0.882
H9	-0.824	2.442	0.000
H10	1.533	0.497	0.000
H11	0.361	0.148	2.129
H12	0.361	0.148	-2.129
H13	-1.193	0.325	1.324
H14	-1.193	0.325	-1.324
H15	0.726	-2.012	-1.155
H16	0.726	-2.012	1.155
H17	-1.023	-2.050	-1.188
H18	-1.023	-2.050	1.188

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5228	2.5718	2.5718	3.8277	3.8277	1.0901	1.0901	1.0910	2.1443	2.9659	2.9659	2.7136	2.7136	4.4037	4.4037	4.6001	4.6001
C2	1.5228		1.5335	1.5335	2.4319	2.4319	2.1695	2.1695	2.1608	1.0952	2.2018	2.2018	2.1488	2.1488	2.9620	2.9620	3.3436	3.3436
C3	2.5718	1.5335		2.3856	2.4667	1.5413	3.5126	2.8516	2.8236	2.1437	1.0901	3.3682	1.0932	2.7407	3.1989	2.1735	3.2368	2.1925
C4	2.5718	1.5335	2.3856		1.5413	2.4667	2.8516	3.5126	2.8236	2.1437	3.3682	1.0901	2.7407	1.0932	2.1735	3.1989	2.1925	3.2368
C5	3.8277	2.4319	2.4667	1.5413		1.5548	4.2745	4.5839	4.0867	2.7478	3.3902	2.2078	2.9758	2.1769	1.0900	2.1860	1.0891	2.2093
C6	3.8277	2.4319	1.5413	2.4667	1.5548		4.5839	4.2745	4.0867	2.7478	2.2078	3.3902	2.1769	2.9758	2.1860	1.0900	2.2093	1.0891
H7	1.0901	2.1695	3.5126	2.8516	4.2745	4.5839		1.7634	1.7643	2.4934	3.9414	2.8332	3.7285	3.0386	4.6913	5.1069	5.0310	5.4315
H8	1.0901	2.1695	2.8516	3.5126	4.5839	4.2745	1.7634		1.7643	2.4934	2.8332	3.9414	3.0386	3.7285	5.1069	4.6913	5.4315	5.0310
H9	1.0910	2.1608	2.8236	2.8236	4.0867	4.0867	1.7643	1.7643		3.0557	3.3467	3.3467	2.5241	2.5241	4.8558	4.8558	4.6515	4.6515
H10	2.1443	1.0952	2.1437	2.1437	2.7478	2.7478	2.4934	2.4934	3.0557		2.4549	2.4549	3.0353	3.0353	2.8779	2.8779	3.7996	3.7996
H11	2.9659	2.2018	1.0901	3.3682	3.3902	2.2078	3.9414	2.8332	3.3467	2.4549		4.2575	1.7593	3.7905	3.9472	2.3976	4.2133	2.7630
H12	2.9659	2.2018	3.3682	1.0901	2.2078	3.3902	2.8332	3.9414	3.3467	2.4549	4.2575		3.7905	1.7593	2.3976	3.9472	2.7630	4.2133
H13	2.7136	2.1488	1.0932	2.7407	2.9758	2.1769	3.7285	3.0386	2.5241	3.0353	1.7593	3.7905		2.6477	3.9102	3.0291	3.4617	2.3855
H14	2.7136	2.1488	2.7407	1.0932	2.1769	2.9758	3.0386	3.7285	2.5241	3.0353	3.7905	1.7593	2.6477		3.0291	3.9102	2.3855	3.4617
H15	4.4037	2.9620	3.1989	2.1735	1.0900	2.1860	4.6913	5.1069	4.8558	2.8779	3.9472	2.3976	3.9102	3.0291		2.3092	1.7501	2.9242
H16	4.4037	2.9620	2.1735	3.1989	2.1860	1.0900	5.1069	4.6913	4.8558	2.8779	2.3976	3.9472	3.0291	3.9102	2.3092		2.9242	1.7501
H17	4.6001	3.3436	3.2368	2.1925	1.0891	2.2093	5.0310	5.4315	4.6515	3.7996	4.2133	2.7630	3.4617	2.3855	1.7501	2.9242		2.3765
H18	4.6001	3.3436	2.1925	3.2368	2.2093	1.0891	5.4315	5.0310	4.6515	3.7996	2.7630	4.2133	2.3855	3.4617	2.9242	1.7501	2.3765

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	150.069	H1	C2	C8	27.938
H1	C2	C18	138.809	C2	C5	H3	36.478
C2	C5	H4	37.618	C2	C5	C14	55.246
C2	C8	H6	23.069	C2	C8	H7	66.021
C2	C8	C11	50.098	C2	C18	H15	55.922
C2	C18	H16	62.142	C2	C18	H17	69.183
H3	C5	H4	68.643	H3	C5	C14	72.038
H4	C5	C14	28.104	C5	C2	C8	170.013
C5	C2	C18	41.326	C5	C14	C11	62.529
C5	C14	H12	67.270	C5	C14	H13	75.461
H6	C8	H7	88.602	H6	C8	C11	27.808
H7	C8	C11	116.114	C8	C2	C18	130.514
C8	C11	H9	31.815	C8	C11	H10	55.711
C8	C11	C14	66.709	H9	C11	H10	61.304
H9	C11	C14	40.831	H10	C11	C14	53.073
C11	C14	H12	92.852	C11	C14	H13	24.375
H12	C14	H13	117.227	H15	C18	H16	52.144
H15	C18	H17	36.754	H16	C18	H17	88.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: MP3/6-31+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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All results from a given calculation for C6H12 (Cyclopentane, methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)