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	hartrees
Energy at 0K	-196.498689
Energy at 298.15K
HF Energy	-196.498689
Nuclear repulsion energy	187.340093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3009	87.54
2	A	3105	2996	16.76
3	A	3103	2994	26.85
4	A	3099	2991	15.00
5	A	3090	2982	29.95
6	A	3064	2957	47.69
7	A	3048	2941	47.66
8	A	3046	2939	6.91
9	A	3038	2931	38.36
10	A	3034	2928	20.26
11	A	1494	1442	0.08
12	A	1465	1414	3.56
13	A	1465	1413	3.47
14	A	1459	1408	4.47
15	A	1451	1400	0.06
16	A	1340	1293	0.31
17	A	1337	1290	0.35
18	A	1335	1288	0.01
19	A	1312	1266	0.46
20	A	1285	1240	0.04
21	A	1271	1226	0.86
22	A	1225	1183	0.20
23	A	1222	1179	0.30
24	A	1194	1152	0.19
25	A	1180	1139	0.01
26	A	1066	1029	0.03
27	A	1047	1011	0.00
28	A	994	959	0.33
29	A	964	930	0.92
30	A	927	895	1.52
31	A	916	884	1.66
32	A	902	871	0.71
33	A	873	842	0.89
34	A	820	792	0.14
35	A	760	733	1.00
36	A	615	594	0.15
37	A	545	526	1.86
38	A	272	262	0.01
39	A	22i	21i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	-0.764	0.255
C2	-0.320	1.244	0.134
C3	-1.301	0.051	0.008
C4	-0.417	-1.211	-0.148
C5	1.056	0.679	-0.248
H6	-0.293	1.602	1.177
H7	-0.613	2.105	-0.486
H8	-1.975	0.169	-0.856
H9	-1.948	-0.020	0.896
H10	-0.409	-1.538	-1.202
H11	-0.782	-2.065	0.444
H12	1.786	-1.408	-0.156
H13	1.099	-0.778	1.355
H14	1.178	0.682	-1.346
H15	1.892	1.258	0.174

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4023	2.4475	1.5340	1.5293	2.8459	3.3707	3.3035	3.1011	2.1652	2.2093	1.1013	1.1050	2.1652	2.2139
C2	2.4023		1.5501	2.4734	1.5353	1.1031	1.1009	2.2077	2.1972	3.0876	3.3551	3.3993	2.7553	2.1791	2.2129
C3	2.4475	1.5501		1.5486	2.4526	2.1885	2.2221	1.1012	1.1013	2.1873	2.2213	3.4188	2.8741	2.8942	3.4182
C4	1.5340	2.4734	1.5486		2.3986	3.1119	3.3394	2.1978	2.2032	1.1033	1.1009	2.2124	2.1782	2.7504	3.3963
C5	1.5293	1.5353	2.4526	2.3986		2.1677	2.2081	3.1327	3.2891	2.8234	3.3741	2.2136	2.1665	1.1048	1.1013
H6	2.8459	1.1031	2.1885	3.1119	2.1677		1.7670	3.0024	2.3337	3.9409	3.7706	3.8934	2.7622	3.0614	2.4289
H7	3.3707	1.1009	2.2221	3.3394	2.2081	1.7670		2.3960	2.8646	3.7187	4.2755	4.2675	3.8252	2.4437	2.7263
H8	3.3035	2.2077	1.1012	2.1978	3.1327	3.0024	2.3960		1.7622	2.3422	2.8457	4.1378	3.9022	3.2316	4.1475
H9	3.1011	2.1972	1.1013	2.2032	3.2891	2.3337	2.8646	1.7622		3.0131	2.3970	4.1207	3.1727	3.9102	4.1111
H10	2.1652	3.0876	2.1873	1.1033	2.8234	3.9409	3.7187	2.3422	3.0131		1.7679	2.4348	3.0637	2.7329	3.8737
H11	2.2093	3.3551	2.2213	1.1009	3.3741	3.7706	4.2755	2.8457	2.3970	1.7679		2.7181	2.4539	3.8198	4.2737
H12	1.1013	3.3993	3.4188	2.2124	2.2136	3.8934	4.2675	4.1378	4.1207	2.4348	2.7181		1.7757	2.4813	2.6885
H13	1.1050	2.7553	2.8741	2.1782	2.1665	2.7622	3.8252	3.9022	3.1727	3.0637	2.4539	1.7757		3.0713	2.4838
H14	2.1652	2.1791	2.8942	2.7504	1.1048	3.0614	2.4437	3.2316	3.9102	2.7329	3.8198	2.4813	3.0713		1.7753
H15	2.2139	2.2129	3.4182	3.3963	1.1013	2.4289	2.7263	4.1475	4.1111	3.8737	4.2737	2.6885	2.4838	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.114	C1	C4	H10	109.284
C1	C4	H11	112.928	C1	C5	C2	103.236
C1	C5	H14	109.511	C1	C5	H15	113.619
C2	C3	C4	105.916	C2	C3	H8	111.631
C2	C3	H9	110.795	C2	C5	H14	110.186
C2	C5	H15	113.101	C3	C2	C5	105.291
C3	C2	H6	110.009	C3	C2	H7	112.810
C3	C4	H10	110.004	C3	C4	H11	112.849
C4	C1	C5	103.077	C4	C1	H12	113.156
C4	C1	H13	110.199	C4	C3	H8	110.944
C4	C3	H9	111.370	C5	C1	H12	113.592
C5	C1	H13	109.608	C5	C2	H6	109.403
C5	C2	H7	112.742	H6	C2	H7	106.592
H8	C3	H9	106.275	H10	C4	H11	106.659
H12	C1	H13	107.186	H14	C5	H15	107.162

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.061
2	C	-0.061
3	C	-0.056
4	C	-0.061
5	C	-0.061
6	H	0.034
7	H	0.026
8	H	0.032
9	H	0.032
10	H	0.034
11	H	0.025
12	H	0.025
13	H	0.033
14	H	0.033
15	H	0.025

	x	y	z	Total
	0.011	-0.001	-0.000	0.011
CHELPG
AIM
ESP

	x	y	z
x	8.264	0.004	-0.001
y	0.004	8.280	0.020
z	-0.001	0.020	7.379

<r²>	115.618
(<r²>)^1/2	10.753

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)