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	hartrees
Energy at 0K	-34.282727
Energy at 298.15K
HF Energy	-34.282727
Nuclear repulsion energy	104.539969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	2990	168.82
2	A	3067	2973	28.03
3	A	3064	2971	47.36
4	A	3060	2967	21.05
5	A	3050	2957	54.75
6	A	3034	2941	77.45
7	A	3017	2925	51.72
8	A	3015	2923	18.73
9	A	3007	2915	48.92
10	A	3002	2910	26.58
11	A	1535	1488	0.03
12	A	1508	1462	2.11
13	A	1508	1461	2.38
14	A	1500	1454	4.33
15	A	1495	1449	0.18
16	A	1347	1306	0.32
17	A	1344	1303	0.41
18	A	1341	1300	0.08
19	A	1321	1280	0.46
20	A	1296	1256	0.01
21	A	1277	1238	0.85
22	A	1230	1192	0.36
23	A	1223	1186	0.56
24	A	1200	1163	0.60
25	A	1173	1137	0.01
26	A	1042	1010	0.03
27	A	1026	995	0.01
28	A	993	962	0.62
29	A	963	933	1.59
30	A	898	871	2.46
31	A	890	863	2.40
32	A	873	847	0.51
33	A	859	833	0.70
34	A	813	788	0.19
35	A	761	738	0.77
36	A	609	591	0.11
37	A	541	524	0.90
38	A	257	249	0.01
39	A	9i	9i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	-1.026	0.258
C2	0.044	1.300	0.126
C3	-1.248	0.418	0.014
C4	-0.750	-1.056	-0.154
C5	1.221	0.358	-0.244
H6	0.169	1.656	1.158
H7	0.002	2.191	-0.514
H8	-1.871	0.723	-0.836
H9	-1.870	0.525	0.913
H10	-0.831	-1.363	-1.207
H11	-1.340	-1.771	0.433
H12	1.321	-1.863	-0.159
H13	0.839	-1.077	1.354
H14	1.357	0.327	-1.336
H15	2.176	0.676	0.194

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4337	2.4731	1.5505	1.5474	2.8877	3.3909	3.3315	3.1095	2.1774	2.2202	1.0980	1.1011	2.1789	2.2253
C2	2.4337		1.5680	2.5019	1.5531	1.0989	1.0974	2.2194	2.2092	3.1040	3.3822	3.4235	2.7913	2.1928	2.2233
C3	2.4731	1.5680		1.5650	2.4831	2.2016	2.2321	1.0973	1.0976	2.1996	2.2305	3.4398	2.8954	2.9351	3.4386
C4	1.5505	2.5019	1.5650		2.4269	3.1498	3.3518	2.2102	2.2115	1.0994	1.0975	2.2224	2.1906	2.7830	3.4179
C5	1.5474	1.5531	2.4831	2.4269		2.1818	2.2182	3.1697	3.3042	2.8457	3.3979	2.2248	2.1811	1.1009	1.0980
H6	2.8877	1.0989	2.2016	3.1498	2.1818		1.7634	3.0014	2.3441	3.9634	3.8137	3.9304	2.8209	3.0657	2.4335
H7	3.3909	1.0974	2.2321	3.3518	2.2182	1.7634		2.4014	2.8831	3.7152	4.2883	4.2781	3.8559	2.4463	2.7432
H8	3.3315	2.2194	1.0973	2.2102	3.1697	3.0014	2.4014		1.7595	2.3603	2.8477	4.1636	3.9214	3.2903	4.1769
H9	3.1095	2.2092	1.0976	2.2115	3.3042	2.3441	2.8831	1.7595		3.0224	2.4040	4.1265	3.1772	3.9374	4.1120
H10	2.1774	3.1040	2.1996	1.0994	2.8457	3.9634	3.7152	2.3603	3.0224		1.7650	2.4451	3.0702	2.7673	3.8940
H11	2.2202	3.3822	2.2305	1.0975	3.3979	3.8137	4.2883	2.8477	2.4040	1.7650		2.7271	2.4646	3.8473	4.2903
H12	1.0980	3.4235	3.4398	2.2224	2.2248	3.9304	4.2781	4.1636	4.1265	2.4451	2.7271		1.7715	2.4872	2.7026
H13	1.1011	2.7913	2.8954	2.1906	2.1811	2.8209	3.8559	3.9214	3.1772	3.0702	2.4646	1.7715		3.0782	2.4915
H14	2.1789	2.1928	2.9351	2.7830	1.1009	3.0657	2.4463	3.2903	3.9374	2.7673	3.8473	2.4872	3.0782		1.7705
H15	2.2253	2.2233	3.4386	3.4179	1.0980	2.4335	2.7432	4.1769	4.1120	3.8940	4.2903	2.7026	2.4915	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.081	C1	C4	H10	109.329
C1	C4	H11	112.833	C1	C5	C2	103.429
C1	C5	H14	109.570	C1	C5	H15	113.445
C2	C3	C4	105.988	C2	C3	H8	111.533
C2	C3	H9	110.713	C2	C5	H14	110.264
C2	C5	H15	112.866	C3	C2	C5	105.424
C3	C2	H6	110.043	C3	C2	H7	112.552
C3	C4	H10	110.064	C3	C4	H11	112.617
C4	C1	C5	103.146	C4	C1	H12	112.974
C4	C1	H13	110.251	C4	C3	H8	111.016
C4	C3	H9	111.100	C5	C1	H12	113.399
C5	C1	H13	109.731	C5	C2	H6	109.517
C5	C2	H7	112.497	H6	C2	H7	106.819
H8	C3	H9	106.568	H10	C4	H11	106.915
H12	C1	H13	107.320	H14	C5	H15	107.251

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/CEP-121G*

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	-0.289
2	C	-0.319
3	C	-0.328
4	C	-0.312
5	C	-0.291
6	H	0.147
7	H	0.164
8	H	0.155
9	H	0.153
10	H	0.145
11	H	0.166
12	H	0.165
13	H	0.140
14	H	0.140
15	H	0.166

	x	y	z	Total
	0.002	-0.001	0.000	0.003
CHELPG
AIM
ESP

	x	y	z
x	8.806	0.008	-0.011
y	0.008	8.814	-0.005
z	-0.011	-0.005	7.848

<r²>	100.521
(<r²>)^1/2	10.026

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)