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	hartrees
Energy at 0K	-34.216745
Energy at 298.15K	-34.228260
HF Energy	-34.216745
Nuclear repulsion energy	103.859641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3025	265.32
2	A	3098	3001	33.33
3	A	3098	3000	29.46
4	A	3089	2992	11.10
5	A	3071	2974	44.78
6	A	3055	2959	71.37
7	A	3039	2943	98.33
8	A	3036	2940	43.53
9	A	3032	2936	18.54
10	A	3031	2935	50.26
11	A	1530	1481	0.06
12	A	1508	1461	6.60
13	A	1507	1460	5.83
14	A	1504	1456	7.17
15	A	1497	1450	0.09
16	A	1351	1308	0.57
17	A	1347	1304	0.59
18	A	1335	1293	0.11
19	A	1320	1279	0.54
20	A	1315	1274	0.55
21	A	1275	1235	1.04
22	A	1230	1191	0.46
23	A	1222	1184	0.65
24	A	1191	1153	0.89
25	A	1174	1136	0.03
26	A	1068	1035	0.07
27	A	1057	1023	0.00
28	A	994	963	2.38
29	A	955	925	5.12
30	A	910	881	5.62
31	A	903	874	4.70
32	A	877	849	0.59
33	A	866	838	2.46
34	A	814	789	0.94
35	A	764	740	4.69
36	A	614	595	0.29
37	A	547	530	2.80
38	A	254	246	0.00
39	A	16	15	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	-0.769	0.261
C2	-0.341	1.265	0.128
C3	-1.325	0.036	0.014
C4	-0.412	-1.238	-0.156
C5	1.071	0.704	-0.247
H6	-0.325	1.645	1.166
H7	-0.644	2.105	-0.520
H8	-2.011	0.147	-0.843
H9	-1.952	-0.045	0.919
H10	-0.400	-1.558	-1.214
H11	-0.769	-2.094	0.441
H12	1.817	-1.403	-0.166
H13	1.126	-0.792	1.362
H14	1.211	0.716	-1.345
H15	1.893	1.289	0.200

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4511	2.4911	1.5627	1.5588	2.9080	3.4118	3.3534	3.1293	2.1942	2.2334	1.1037	1.1066	2.1950	2.2363
C2	2.4511		1.5785	2.5197	1.5646	1.1054	1.1035	2.2321	2.2227	3.1267	3.4006	3.4437	2.8119	2.2083	2.2347
C3	2.4911	1.5785		1.5761	2.5003	2.2168	2.2430	1.1039	1.1041	2.2149	2.2418	3.4598	2.9169	2.9558	3.4575
C4	1.5627	2.5197	1.5761		2.4441	3.1723	3.3704	2.2243	2.2252	1.1057	1.1035	2.2344	2.2064	2.8034	3.4378
C5	1.5588	1.5646	2.5003	2.4441		2.1976	2.2313	3.1880	3.3256	2.8663	3.4183	2.2362	2.1973	1.1065	1.1037
H6	2.9080	1.1054	2.2168	3.1723	2.1976		1.7767	3.0202	2.3594	3.9914	3.8343	3.9559	2.8431	3.0859	2.4445
H7	3.4118	1.1035	2.2430	3.3704	2.2313	1.7767		2.4098	2.8997	3.7365	4.3093	4.2995	3.8819	2.4595	2.7604
H8	3.3534	2.2321	1.1039	2.2243	3.1880	3.0202	2.4098		1.7732	2.3754	2.8656	4.1849	3.9480	3.3100	4.1991
H9	3.1293	2.2227	1.1041	2.2252	3.3256	2.3594	2.8997	1.7732		3.0413	2.4135	4.1504	3.1989	3.9633	4.1328
H10	2.1942	3.1267	2.2149	1.1057	2.8663	3.9914	3.7365	2.3754	3.0413		1.7782	2.4570	3.0909	2.7898	3.9197
H11	2.2334	3.4006	2.2418	1.1035	3.4183	3.8343	4.3093	2.8656	2.4135	1.7782		2.7446	2.4773	3.8732	4.3111
H12	1.1037	3.4437	3.4598	2.2344	2.2362	3.9559	4.2995	4.1849	4.1504	2.4570	2.7446		1.7844	2.4990	2.7177
H13	1.1066	2.8119	2.9169	2.2064	2.1973	2.8431	3.8819	3.9480	3.1989	3.0909	2.4773	1.7844		3.0991	2.5030
H14	2.1950	2.2083	2.9558	2.8034	1.1065	3.0859	2.4595	3.3100	3.9633	2.7898	3.8732	2.4990	3.0991		1.7834
H15	2.2363	2.2347	3.4575	3.4378	1.1037	2.4445	2.7604	4.1991	4.1328	3.9197	4.3111	2.7177	2.5030	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.053	C1	C4	H10	109.430
C1	C4	H11	112.655	C1	C5	C2	103.396
C1	C5	H14	109.719	C1	C5	H15	113.155
C2	C3	C4	106.015	C2	C3	H8	111.409
C2	C3	H9	110.658	C2	C5	H14	110.356
C2	C5	H15	112.607	C3	C2	C5	105.403
C3	C2	H6	110.123	C3	C2	H7	112.293
C3	C4	H10	110.121	C3	C4	H11	112.372
C4	C1	C5	103.067	C4	C1	H12	112.714
C4	C1	H13	110.331	C4	C3	H8	110.961
C4	C3	H9	111.018	C5	C1	H12	113.147
C5	C1	H13	109.889	C5	C2	H6	109.590
C5	C2	H7	112.348	H6	C2	H7	107.097
H8	C3	H9	106.846	H10	C4	H11	107.209
H12	C1	H13	107.666	H14	C5	H15	107.589

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/CEP-31G

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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Number	Element	Mulliken
1	C	-0.234
2	C	-0.301
3	C	-0.301
4	C	-0.294
5	C	-0.245
6	H	0.117
7	H	0.158
8	H	0.139
9	H	0.134
10	H	0.114
11	H	0.162
12	H	0.159
13	H	0.115
14	H	0.114
15	H	0.161

	x	y	z	Total
	-0.019	0.003	0.001	0.019
CHELPG
AIM
ESP

	x	y	z
x	7.923	-0.003	-0.003
y	-0.003	7.913	0.027
z	-0.003	0.027	6.594

<r²>	101.108
(<r²>)^1/2	10.055

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)