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	hartrees
Energy at 0K	-196.497405
Energy at 298.15K
HF Energy	-196.497405
Nuclear repulsion energy	187.186196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3002	115.09
2	A	3033	2987	21.76
3	A	3031	2985	35.11
4	A	3027	2981	18.17
5	A	3018	2971	45.29
6	A	3000	2954	64.87
7	A	2983	2938	28.34
8	A	2981	2936	31.48
9	A	2972	2926	44.69
10	A	2965	2920	20.61
11	A	1492	1469	0.10
12	A	1468	1445	3.66
13	A	1467	1444	2.29
14	A	1463	1441	2.93
15	A	1458	1435	0.21
16	A	1320	1300	0.08
17	A	1319	1299	0.07
18	A	1310	1290	0.03
19	A	1295	1275	0.52
20	A	1282	1262	0.01
21	A	1261	1242	0.80
22	A	1213	1195	0.11
23	A	1198	1180	0.42
24	A	1181	1163	0.13
25	A	1150	1133	0.01
26	A	1026	1010	0.02
27	A	1018	1003	0.00
28	A	983	968	0.42
29	A	954	939	0.86
30	A	889	875	1.77
31	A	884	870	2.09
32	A	864	850	0.68
33	A	851	838	0.66
34	A	807	795	0.06
35	A	755	743	0.46
36	A	609	600	0.05
37	A	542	534	1.03
38	A	259	255	0.01
39	A	18i	18i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.841	-0.935	0.254
C2	-0.092	1.288	0.127
C3	-1.275	0.283	0.014
C4	-0.631	-1.120	-0.153
C5	1.167	0.480	-0.241
H6	-0.006	1.651	1.157
H7	-0.227	2.167	-0.511
H8	-1.923	0.521	-0.835
H9	-1.903	0.324	0.909
H10	-0.679	-1.432	-1.203
H11	-1.140	-1.889	0.434
H12	1.500	-1.704	-0.164
H13	0.939	-0.975	1.347
H14	1.302	0.465	-1.330
H15	2.080	0.894	0.197

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4146	2.4540	1.5383	1.5345	2.8673	3.3687	3.3087	3.0896	2.1639	2.2068	1.0946	1.0981	2.1638	2.2106
C2	2.4146		1.5558	2.4828	1.5403	1.0959	1.0940	2.2056	2.1953	3.0836	3.3596	3.4011	2.7702	2.1779	2.2094
C3	2.4540	1.5558		1.5531	2.4630	2.1881	2.2182	1.0941	1.0943	2.1858	2.2169	3.4174	2.8744	2.9120	3.4157
C4	1.5383	2.4828	1.5531		2.4080	3.1279	3.3303	2.1969	2.1982	1.0964	1.0941	2.2088	2.1758	2.7623	3.3956
C5	1.5345	1.5403	2.4630	2.4080		2.1678	2.2043	3.1466	3.2817	2.8267	3.3754	2.2105	2.1661	1.0979	1.0946
H6	2.8673	1.0959	2.1881	3.1279	2.1678		1.7598	2.9869	2.3282	3.9404	3.7872	3.9069	2.7974	3.0501	2.4181
H7	3.3687	1.0940	2.2182	3.3303	2.2043	1.7598		2.3855	2.8672	3.6921	4.2635	4.2521	3.8318	2.4298	2.7283
H8	3.3087	2.2056	1.0941	2.1969	3.1466	2.9869	2.3855		1.7558	2.3438	2.8339	4.1367	3.8973	3.2629	4.1512
H9	3.0896	2.1953	1.0943	2.1982	3.2817	2.3282	2.8672	1.7558		3.0070	2.3886	4.1035	3.1549	3.9121	4.0866
H10	2.1639	3.0836	2.1858	1.0964	2.8267	3.9404	3.6921	2.3438	3.0070		1.7615	2.4296	3.0545	2.7455	3.8714
H11	2.2068	3.3596	2.2169	1.0941	3.3754	3.7872	4.2635	2.8339	2.3886	1.7615		2.7133	2.4477	3.8235	4.2638
H12	1.0946	3.4011	3.4174	2.2088	2.2105	3.9069	4.2521	4.1367	4.1035	2.4296	2.7133		1.7684	2.4704	2.6865
H13	1.0981	2.7702	2.8744	2.1758	2.1661	2.7974	3.8318	3.8973	3.1549	3.0545	2.4477	1.7684		3.0617	2.4744
H14	2.1638	2.1779	2.9120	2.7623	1.0979	3.0501	2.4298	3.2629	3.9121	2.7455	3.8235	2.4704	3.0617		1.7673
H15	2.2106	2.2094	3.4157	3.3956	1.0946	2.4181	2.7283	4.1512	4.0866	3.8714	4.2638	2.6865	2.4744	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.082	C1	C4	H10	109.281
C1	C4	H11	112.839	C1	C5	C2	103.494
C1	C5	H14	109.457	C1	C5	H15	113.401
C2	C3	C4	106.000	C2	C3	H8	111.490
C2	C3	H9	110.657	C2	C5	H14	110.156
C2	C5	H15	112.872	C3	C2	C5	105.407
C3	C2	H6	110.005	C3	C2	H7	112.511
C3	C4	H10	109.977	C3	C4	H11	112.593
C4	C1	C5	103.191	C4	C1	H12	112.972
C4	C1	H13	110.117	C4	C3	H8	110.985
C4	C3	H9	111.078	C5	C1	H12	113.392
C5	C1	H13	109.624	C5	C2	H6	109.479
C5	C2	H7	112.497	H6	C2	H7	106.948
H8	C3	H9	106.703	H10	C4	H11	107.057
H12	C1	H13	107.507	H14	C5	H15	107.427

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.175
2	C	-0.132
3	C	-0.257
4	C	-0.124
5	C	-0.171
6	H	0.066
7	H	0.111
8	H	0.090
9	H	0.075
10	H	0.063
11	H	0.109
12	H	0.099
13	H	0.080
14	H	0.065
15	H	0.100

	x	y	z	Total
	0.024	-0.009	0.000	0.026
CHELPG
AIM
ESP

	x	y	z
x	9.623	0.001	0.002
y	0.001	9.625	0.018
z	0.002	0.018	8.233

<r²>	116.226
(<r²>)^1/2	10.781

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)