CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.090369
Energy at 298.15K
HF Energy	-234.219307
Nuclear repulsion energy	253.531573

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
0.20973	0.09819	0.07413

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.687	-0.002	-1.459
C2	0.752	-0.001	-0.363
H3	0.198	-2.128	-0.326
H4	0.166	-1.309	1.236
C5	-0.053	-1.188	0.169
H6	0.196	2.127	-0.334
H7	0.170	1.315	1.231
C8	-0.052	1.189	0.166
H9	-1.896	1.158	-0.984
H10	-2.166	1.185	0.748
C11	-1.522	0.776	-0.032
H12	-2.170	-1.190	0.738
H13	-1.888	-1.154	-0.992
C14	-1.522	-0.777	-0.036
H15	2.734	0.883	-0.340
H16	2.734	-0.884	-0.338
H17	2.309	0.001	1.132
C18	2.218	-0.000	0.043

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0976	2.4583	3.0394	2.1457	2.4575	3.0393	2.1460	2.8717	3.7976	2.7430	3.7951	2.8597	2.7395	2.4940	2.4937	3.0560	2.1442
C2	1.0976		2.1994	2.1473	1.5302	2.1992	2.1472	1.5303	2.9570	3.3403	2.4265	3.3421	2.9496	2.4252	2.1692	2.1692	2.1580	1.5208
H3	2.4583	2.1994		1.7640	1.0922	4.2555	3.7791	3.3627	3.9522	4.2096	3.3888	2.7605	2.3966	2.2063	3.9368	2.8250	3.3346	2.9578
H4	3.0394	2.1473	1.7640		1.0953	3.7778	2.6237	2.7257	3.9077	3.4494	2.9679	2.3920	3.0348	2.1793	3.7253	3.0412	2.5138	2.7103
C5	2.1457	1.5302	1.0922	1.0953		3.3622	2.7277	2.3765	3.1990	3.2298	2.4615	2.1925	2.1724	1.5391	3.5087	2.8485	2.8141	2.5660
H6	2.4575	2.1992	4.2555	3.7778	3.3622		1.7638	1.0922	2.3957	2.7638	2.2066	4.2135	3.9427	3.3872	2.8260	3.9372	3.3363	2.9588
H7	3.0393	2.1472	3.7791	2.6237	2.7277	1.7638		1.0953	3.0336	2.3890	2.1795	3.4633	3.9086	2.9735	3.0378	3.7240	2.5121	2.7084
C8	2.1460	1.5303	3.3627	2.7257	2.3765	1.0922	1.0953		2.1735	2.1922	1.5395	3.2358	3.1940	2.4622	2.8481	3.5086	2.8140	2.5658
H9	2.8717	2.9570	3.9522	3.9077	3.1990	2.3957	3.0336	2.1735		1.7536	1.0918	2.9252	2.3125	2.1874	4.6824	5.1011	4.8477	4.3959
H10	3.7976	3.3403	4.2096	3.4494	3.2298	2.7638	2.3890	2.1922	1.7536		1.0910	2.3753	2.9292	2.2088	5.0281	5.4282	4.6449	4.5959
C11	2.7430	2.4265	3.3888	2.9679	2.4615	2.2066	2.1795	1.5395	1.0918	1.0910		2.2092	2.1872	1.5533	4.2684	4.5785	4.0787	3.8210
H12	3.7951	3.3421	2.7605	2.3920	2.1925	4.2135	3.4633	3.2358	2.9252	2.3753	2.2092		1.7538	1.0910	5.4321	5.0300	4.6519	4.5998
H13	2.8597	2.9496	2.3966	3.0348	2.1724	3.9427	3.9086	3.1940	2.3125	2.9292	2.1872	1.7538		1.0918	5.0926	4.6756	4.8440	4.3893
C14	2.7395	2.4252	2.2063	2.1793	1.5391	3.3872	2.9735	2.4622	2.1874	2.2088	1.5533	1.0910	1.0918		4.5776	4.2674	4.0797	3.8205
H15	2.4940	2.1692	3.9368	3.7253	3.5087	2.8260	3.0378	2.8481	4.6824	5.0281	4.2684	5.4321	5.0926	4.5776		1.7663	1.7674	1.0917
H16	2.4937	2.1692	2.8250	3.0412	2.8485	3.9372	3.7240	3.5086	5.1011	5.4282	4.5785	5.0300	4.6756	4.2674	1.7663		1.7674	1.0917
H17	3.0560	2.1580	3.3346	2.5138	2.8141	3.3363	2.5121	2.8140	4.8477	4.6449	4.0787	4.6519	4.8440	4.0797	1.7674	1.7674		1.0925
C18	2.1442	1.5208	2.9578	2.7103	2.5660	2.9588	2.7084	2.5658	4.3959	4.5959	3.8210	4.5998	4.3893	3.8205	1.0917	1.0917	1.0925

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	108.354	H1	C2	C8	108.373
H1	C2	C18	108.871	C2	C5	H3	112.940
C2	C5	H4	108.610	C2	C5	C14	104.397
C2	C8	H6	112.924	C2	C8	H7	108.596
C2	C8	C11	104.455	C2	C18	H15	111.199
C2	C18	H16	111.198	C2	C18	H17	110.256
H3	C5	H4	107.488	H3	C5	C14	112.858
H4	C5	C14	110.501	C5	C2	C8	101.884
C5	C2	C18	114.495	C5	C14	C11	105.498
C5	C14	H12	111.820	C5	C14	H13	110.166
H6	C8	H7	107.474	H6	C8	C11	112.853
H7	C8	C11	110.493	C8	C2	C18	114.477
C8	C11	H9	110.223	C8	C11	H10	111.765
C8	C11	C14	105.520	H9	C11	H10	106.913
H9	C11	C14	110.355	H10	C11	C14	112.114
C11	C14	H12	112.145	C11	C14	H13	110.336
H12	C14	H13	106.922	H15	C18	H16	107.994
H15	C18	H17	108.034	H16	C18	H17	108.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

States and conformations

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