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	hartrees
Energy at 0K	-270.466868
Energy at 298.15K	-270.476513
HF Energy	-270.466868
Nuclear repulsion energy	236.044614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3001	3.41
2	A	3129	2980	13.69
3	A	3073	2927	20.99
4	A	3063	2917	4.53
5	A	1912	1821	229.40
6	A	1508	1436	0.95
7	A	1451	1382	0.00
8	A	1345	1281	0.35
9	A	1308	1246	1.61
10	A	1220	1162	0.01
11	A	1178	1122	0.19
12	A	1048	998	0.49
13	A	957	911	0.14
14	A	920	877	0.30
15	A	822	783	1.08
16	A	717	683	0.69
17	A	560	533	5.05
18	A	246	234	0.06
19	B	3151	3001	14.46
20	B	3137	2987	24.25
21	B	3076	2930	28.90
22	B	3063	2917	4.77
23	B	1493	1422	4.32
24	B	1452	1383	17.40
25	B	1342	1278	3.83
26	B	1300	1238	8.99
27	B	1255	1195	3.55
28	B	1171	1115	50.91
29	B	1161	1106	18.69
30	B	984	937	8.19
31	B	923	879	0.73
32	B	851	810	9.10
33	B	582	555	2.52
34	B	478	456	6.07
35	B	456	434	2.78
36	B	104	99	4.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.923
C3	0.000	1.239	0.027
C4	0.000	-1.239	0.027
C5	0.317	0.702	-1.370
C6	-0.317	-0.702	-1.370
H7	-1.012	1.661	0.064
H8	1.012	-1.661	0.064
H9	0.684	1.997	0.411
H10	-0.684	-1.997	0.411
H11	-0.059	1.336	-2.174
H12	0.059	-1.336	-2.174
H13	1.401	0.613	-1.498
H14	-1.401	-0.613	-1.498

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1979	2.4333	2.4333	3.5749	3.5749	2.8310	2.8310	2.7166	2.7166	4.4981	4.4981	3.9284	3.9284
C2	1.1979		1.5294	1.5294	2.4189	2.4189	2.1261	2.1261	2.1721	2.1721	3.3733	3.3733	2.8632	2.8632
C3	2.4333	1.5294		2.4785	1.5300	2.4121	1.0968	3.0716	1.0906	3.3299	2.2036	3.3881	2.1632	2.7779
C4	2.4333	1.5294	2.4785		2.4121	1.5300	3.0716	1.0968	3.3299	1.0906	3.3881	2.2036	2.7779	2.1632
C5	3.5749	2.4189	1.5300	2.4121		1.5393	2.1772	2.8493	2.2326	3.3844	1.0909	2.2056	1.0953	2.1664
C6	3.5749	2.4189	2.4121	1.5300	1.5393		2.8493	2.1772	3.3844	2.2326	2.2056	1.0909	2.1664	1.0953
H7	2.8310	2.1261	1.0968	3.0716	2.1772	2.8493		3.8893	1.7637	3.6885	2.4532	3.8902	3.0590	2.7850
H8	2.8310	2.1261	3.0716	1.0968	2.8493	2.1772	3.8893		3.6885	1.7637	3.8902	2.4532	2.7850	3.0590
H9	2.7166	2.1721	1.0906	3.3299	2.2326	3.3844	1.7637	3.6885		4.2216	2.7693	4.2638	2.4642	3.8470
H10	2.7166	2.1721	3.3299	1.0906	3.3844	2.2326	3.6885	1.7637	4.2216		4.2638	2.7693	3.8470	2.4642
H11	4.4981	3.3733	2.2036	3.3881	1.0909	2.2056	2.4532	3.8902	2.7693	4.2638		2.6751	1.7642	2.4607
H12	4.4981	3.3733	3.3881	2.2036	2.2056	1.0909	3.8902	2.4532	4.2638	2.7693	2.6751		2.4607	1.7642
H13	3.9284	2.8632	2.1632	2.7779	1.0953	2.1664	3.0590	2.7850	2.4642	3.8470	1.7642	2.4607		3.0580
H14	3.9284	2.8632	2.7779	2.1632	2.1664	1.0953	2.7850	3.0590	3.8470	2.4642	2.4607	1.7642	3.0580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.873	O1	C2	C4	125.873
C2	C3	C5	104.492	C2	C3	H7	106.957
C2	C3	H9	110.891	C2	C4	C6	104.492
C2	C4	H8	106.957	C2	C4	H10	110.891
C3	C2	C4	108.254	C3	C5	C6	103.604
C3	C5	H11	113.378	C3	C5	H13	109.863
C4	C6	C5	103.604	C4	C6	H12	113.378
C4	C6	H14	109.863	C5	C3	H7	110.884
C5	C3	H9	115.832	C5	C6	H12	112.864
C5	C6	H14	109.470	C6	C4	H8	110.884
C6	C4	H10	115.832	C6	C5	H11	112.864
C6	C5	H13	109.470	H7	C3	H9	107.472
H8	C4	H10	107.472	H11	C5	H13	107.606
H12	C6	H14	107.606

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/6-31G(2df,p)

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	O	-0.346
2	C	0.432
3	C	-0.343
4	C	-0.343
5	C	-0.247
6	C	-0.247
7	H	0.150
8	H	0.150
9	H	0.149
10	H	0.149
11	H	0.126
12	H	0.126
13	H	0.124
14	H	0.124

	x	y	z
x	6.652	0.057	0.000
y	0.057	8.055	0.000
z	0.000	0.000	8.637

<r²>	151.747
(<r²>)^1/2	12.319

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)