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	hartrees
Energy at 0K	-270.444499
Energy at 298.15K	-270.454136
HF Energy	-270.444499
Nuclear repulsion energy	235.626281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	2999	3.71
2	A	3147	2980	15.18
3	A	3091	2927	21.03
4	A	3080	2917	4.09
5	A	1912	1811	229.08
6	A	1537	1456	1.15
7	A	1481	1403	0.01
8	A	1363	1291	0.34
9	A	1326	1256	1.57
10	A	1234	1168	0.01
11	A	1195	1132	0.22
12	A	1057	1001	0.58
13	A	972	921	0.16
14	A	923	874	0.31
15	A	828	784	0.69
16	A	725	687	0.79
17	A	567	537	5.25
18	A	241	228	0.05
19	B	3167	2999	14.76
20	B	3154	2986	25.77
21	B	3095	2931	31.15
22	B	3080	2917	4.55
23	B	1521	1441	5.23
24	B	1483	1404	18.85
25	B	1359	1287	3.46
26	B	1317	1247	10.93
27	B	1272	1205	3.06
28	B	1186	1123	55.25
29	B	1178	1116	18.69
30	B	991	939	9.79
31	B	934	885	1.03
32	B	857	812	8.90
33	B	585	554	2.52
34	B	477	451	6.24
35	B	455	431	3.36
36	B	105	99	4.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.126
C2	0.000	0.000	0.922
C3	0.000	1.241	0.028
C4	0.000	-1.241	0.028
C5	0.312	0.704	-1.372
C6	-0.312	-0.704	-1.372
H7	-1.009	1.672	0.068
H8	1.009	-1.672	0.068
H9	0.693	1.994	0.410
H10	-0.693	-1.994	0.410
H11	-0.074	1.338	-2.174
H12	0.074	-1.338	-2.174
H13	1.397	0.624	-1.507
H14	-1.397	-0.624	-1.507

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2048	2.4383	2.4383	3.5826	3.5826	2.8370	2.8370	2.7207	2.7207	4.5045	4.5045	3.9427	3.9427
C2	1.2048		1.5298	1.5298	2.4199	2.4199	2.1311	2.1311	2.1723	2.1723	3.3733	3.3733	2.8707	2.8707
C3	2.4383	1.5298		2.4828	1.5317	2.4174	1.0980	3.0833	1.0923	3.3311	2.2052	3.3922	2.1653	2.7908
C4	2.4383	1.5298	2.4828		2.4174	1.5317	3.0833	1.0980	3.3311	1.0923	3.3922	2.2052	2.7908	2.1653
C5	3.5826	2.4199	1.5317	2.4174		1.5409	2.1812	2.8650	2.2332	3.3869	1.0924	2.2070	1.0964	2.1690
C6	3.5826	2.4199	2.4174	1.5317	1.5409		2.8650	2.1812	3.3869	2.2332	2.2070	1.0924	2.1690	1.0964
H7	2.8370	2.1311	1.0980	3.0833	2.1812	2.8650		3.9056	1.7657	3.6956	2.4525	3.9066	3.0612	2.8114
H8	2.8370	2.1311	3.0833	1.0980	2.8650	2.1812	3.9056		3.6956	1.7657	3.9066	2.4525	2.8114	3.0612
H9	2.7207	2.1723	1.0923	3.3311	2.2332	3.3869	1.7657	3.6956		4.2225	2.7746	4.2623	2.4598	3.8602
H10	2.7207	2.1723	3.3311	1.0923	3.3869	2.2332	3.6956	1.7657	4.2225		4.2623	2.7746	3.8602	2.4598
H11	4.5045	3.3733	2.2052	3.3922	1.0924	2.2070	2.4525	3.9066	2.7746	4.2623		2.6801	1.7661	2.4587
H12	4.5045	3.3733	3.3922	2.2052	2.2070	1.0924	3.9066	2.4525	4.2623	2.7746	2.6801		2.4587	1.7661
H13	3.9427	2.8707	2.1653	2.7908	1.0964	2.1690	3.0612	2.8114	2.4598	3.8602	1.7661	2.4587		3.0605
H14	3.9427	2.8707	2.7908	2.1653	2.1690	1.0964	2.8114	3.0612	3.8602	2.4598	2.4587	1.7661	3.0605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.757	O1	C2	C4	125.757
C2	C3	C5	104.457	C2	C3	H7	107.238
C2	C3	H9	110.779	C2	C4	C6	104.457
C2	C4	H8	107.238	C2	C4	H10	110.779
C3	C2	C4	108.486	C3	C5	C6	103.772
C3	C5	H11	113.298	C3	C5	H13	109.855
C4	C6	C5	103.772	C4	C6	H12	113.298
C4	C6	H14	109.855	C5	C3	H7	111.008
C5	C3	H9	115.642	C5	C6	H12	112.775
C5	C6	H14	109.509	C6	C4	H8	111.008
C6	C4	H10	115.642	C6	C5	H11	112.775
C6	C5	H13	109.509	H7	C3	H9	107.441
H8	C4	H10	107.441	H11	C5	H13	107.583
H12	C6	H14	107.583

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/6-31G*

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	O	-0.450
2	C	0.438
3	C	-0.390
4	C	-0.390
5	C	-0.325
6	C	-0.325
7	H	0.192
8	H	0.192
9	H	0.195
10	H	0.195
11	H	0.170
12	H	0.170
13	H	0.164
14	H	0.164

	x	y	z
x	6.396	0.036	0.000
y	0.036	7.683	0.000
z	0.000	0.000	8.379

<r²>	152.330
(<r²>)^1/2	12.342

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)