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	hartrees
Energy at 0K	-269.809572
Energy at 298.15K	-269.819229
HF Energy	-268.882951
Nuclear repulsion energy	234.133530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3019	4.33
2	A	3131	3004	22.72
3	A	3066	2941	7.09
4	A	3064	2940	17.55
5	A	1845	1770	186.67
6	A	1507	1446	0.85
7	A	1451	1392	0.02
8	A	1357	1302	0.59
9	A	1318	1265	0.27
10	A	1231	1181	0.00
11	A	1190	1142	0.55
12	A	1049	1006	0.58
13	A	969	929	0.02
14	A	920	882	0.25
15	A	829	795	0.97
16	A	720	691	0.60
17	A	561	538	3.59
18	A	253	243	0.09
19	B	3148	3020	25.79
20	B	3135	3008	31.51
21	B	3067	2942	38.67
22	B	3065	2940	12.36
23	B	1491	1430	4.04
24	B	1453	1394	16.76
25	B	1352	1297	3.34
26	B	1313	1260	13.06
27	B	1261	1209	4.27
28	B	1186	1137	56.43
29	B	1165	1117	0.49
30	B	982	942	8.52
31	B	926	888	0.39
32	B	859	824	7.51
33	B	580	557	2.10
34	B	471	452	5.64
35	B	450	432	3.60
36	B	96	92	3.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.142
C2	0.000	0.000	0.928
C3	0.000	1.247	0.026
C4	0.000	-1.247	0.026
C5	0.321	0.704	-1.379
C6	-0.321	-0.704	-1.379
H7	-1.021	1.676	0.059
H8	1.021	-1.676	0.059
H9	0.694	2.013	0.410
H10	-0.694	-2.013	0.410
H11	-0.053	1.348	-2.194
H12	0.053	-1.348	-2.194
H13	1.417	0.610	-1.504
H14	-1.417	-0.610	-1.504

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2138	2.4565	2.4565	3.6052	3.6052	2.8619	2.8619	2.7445	2.7445	4.5405	4.5405	3.9589	3.9589
C2	1.2138		1.5395	1.5395	2.4337	2.4337	2.1464	2.1464	2.1911	2.1911	3.4007	3.4007	2.8802	2.8802
C3	2.4565	1.5395		2.4943	1.5398	2.4259	1.1082	3.0963	1.1025	3.3550	2.2221	3.4149	2.1803	2.7923
C4	2.4565	1.5395	2.4943		2.4259	1.5398	3.0963	1.1082	3.3550	1.1025	3.4149	2.2221	2.7923	2.1803
C5	3.6052	2.4337	1.5398	2.4259		1.5478	2.1937	2.8677	2.2478	3.4078	1.1031	2.2239	1.1076	2.1824
C6	3.6052	2.4337	2.4259	1.5398	1.5478		2.8677	2.1937	3.4078	2.2478	2.2239	1.1031	2.1824	1.1076
H7	2.8619	2.1464	1.1082	3.0963	2.1937	2.8677		3.9249	1.7831	3.7195	2.4735	3.9204	3.0861	2.7970
H8	2.8619	2.1464	3.0963	1.1082	2.8677	2.1937	3.9249		3.7195	1.7831	3.9204	2.4735	2.7970	3.0861
H9	2.7445	2.1911	1.1025	3.3550	2.2478	3.4078	1.7831	3.7195		4.2580	2.7891	4.2991	2.4807	3.8728
H10	2.7445	2.1911	3.3550	1.1025	3.4078	2.2478	3.7195	1.7831	4.2580		4.2991	2.7891	3.8728	2.4807
H11	4.5405	3.4007	2.2221	3.4149	1.1031	2.2239	2.4735	3.9204	2.7891	4.2991		2.6976	1.7837	2.4837
H12	4.5405	3.4007	3.4149	2.2221	2.2239	1.1031	3.9204	2.4735	4.2991	2.7891	2.6976		2.4837	1.7837
H13	3.9589	2.8802	2.1803	2.7923	1.1076	2.1824	3.0861	2.7970	2.4807	3.8728	1.7837	2.4837		3.0857
H14	3.9589	2.8802	2.7923	2.1803	2.1824	1.1076	2.7970	3.0861	3.8728	2.4807	2.4837	1.7837	3.0857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.892	O1	C2	C4	125.892
C2	C3	C5	104.436	C2	C3	H7	107.200
C2	C3	H9	110.987	C2	C4	C6	104.436
C2	C4	H8	107.200	C2	C4	H10	110.987
C3	C2	C4	108.217	C3	C5	C6	103.567
C3	C5	H11	113.415	C3	C5	H13	109.808
C4	C6	C5	103.567	C4	C6	H12	113.415
C4	C6	H14	109.808	C5	C3	H7	110.827
C5	C3	H9	115.584	C5	C6	H12	112.983
C5	C6	H14	109.428	C6	C4	H8	110.827
C6	C4	H10	115.584	C6	C5	H11	112.983
C6	C5	H13	109.428	H7	C3	H9	107.530
H8	C4	H10	107.530	H11	C5	H13	107.577
H12	C6	H14	107.577

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)