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	hartrees
Energy at 0K	-269.758433
Energy at 298.15K	-269.768135
HF Energy	-268.864316
Nuclear repulsion energy	235.190473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	2990	4.76
2	A	3134	2976	20.01
3	A	3074	2920	22.34
4	A	3072	2918	1.19
5	A	1872	1778	173.94
6	A	1564	1486	1.18
7	A	1512	1436	0.09
8	A	1389	1320	0.14
9	A	1353	1285	1.10
10	A	1261	1198	0.11
11	A	1216	1155	0.37
12	A	1070	1016	0.64
13	A	997	947	0.15
14	A	930	883	0.38
15	A	846	803	0.37
16	A	741	704	0.83
17	A	580	551	4.18
18	A	245	232	0.05
19	B	3149	2991	25.40
20	B	3138	2981	28.19
21	B	3078	2924	34.85
22	B	3072	2917	7.72
23	B	1550	1472	5.23
24	B	1513	1437	18.10
25	B	1386	1316	1.97
26	B	1344	1276	10.25
27	B	1290	1225	1.64
28	B	1215	1154	62.82
29	B	1201	1140	1.02
30	B	1000	949	10.26
31	B	954	906	0.73
32	B	875	832	7.51
33	B	597	567	2.31
34	B	479	455	5.29
35	B	459	436	5.30
36	B	98	93	4.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.919
C3	0.000	1.242	0.028
C4	0.000	-1.242	0.028
C5	0.309	0.706	-1.375
C6	-0.309	-0.706	-1.375
H7	-1.007	1.683	0.070
H8	1.007	-1.683	0.070
H9	0.701	1.992	0.408
H10	-0.701	-1.992	0.408
H11	-0.082	1.341	-2.176
H12	0.082	-1.341	-2.176
H13	1.397	0.632	-1.516
H14	-1.397	-0.632	-1.516

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2150	2.4445	2.4445	3.5920	3.5920	2.8469	2.8469	2.7271	2.7271	4.5148	4.5148	3.9583	3.9583
C2	1.2150		1.5281	1.5281	2.4193	2.4193	2.1370	2.1370	2.1727	2.1727	3.3743	3.3743	2.8769	2.8769
C3	2.4445	1.5281		2.4832	1.5332	2.4197	1.1001	3.0934	1.0951	3.3308	2.2082	3.3968	2.1694	2.8005
C4	2.4445	1.5281	2.4832		2.4197	1.5332	3.0934	1.1001	3.3308	1.0951	3.3968	2.2082	2.8005	2.1694
C5	3.5920	2.4193	1.5332	2.4197		1.5409	2.1851	2.8774	2.2334	3.3880	1.0955	2.2102	1.0989	2.1723
C6	3.5920	2.4193	2.4197	1.5332	1.5409		2.8774	2.1851	3.3880	2.2334	2.2102	1.0955	2.1723	1.0989
H7	2.8469	2.1370	1.1001	3.0934	2.1851	2.8774		3.9224	1.7679	3.7036	2.4533	3.9216	3.0655	2.8328
H8	2.8469	2.1370	3.0934	1.1001	2.8774	2.1851	3.9224		3.7036	1.7679	3.9216	2.4533	2.8328	3.0655
H9	2.7271	2.1727	1.0951	3.3308	2.2334	3.3880	1.7679	3.7036		4.2239	2.7779	4.2636	2.4574	3.8712
H10	2.7271	2.1727	3.3308	1.0951	3.3880	2.2334	3.7036	1.7679	4.2239		4.2636	2.7779	3.8712	2.4574
H11	4.5148	3.3743	2.2082	3.3968	1.0955	2.2102	2.4533	3.9216	2.7779	4.2636		2.6879	1.7681	2.4614
H12	4.5148	3.3743	3.3968	2.2082	2.2102	1.0955	3.9216	2.4533	4.2636	2.7779	2.6879		2.4614	1.7681
H13	3.9583	2.8769	2.1694	2.8005	1.0989	2.1723	3.0655	2.8328	2.4574	3.8712	1.7681	2.4614		3.0657
H14	3.9583	2.8769	2.8005	2.1694	2.1723	1.0989	2.8328	3.0655	3.8712	2.4574	2.4614	1.7681	3.0657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.655	O1	C2	C4	125.655
C2	C3	C5	104.432	C2	C3	H7	107.688
C2	C3	H9	110.767	C2	C4	C6	104.432
C2	C4	H8	107.688	C2	C4	H10	110.767
C3	C2	C4	108.689	C3	C5	C6	103.835
C3	C5	H11	113.238	C3	C5	H13	109.923
C4	C6	C5	103.835	C4	C6	H12	113.238
C4	C6	H14	109.923	C5	C3	H7	111.096
C5	C3	H9	115.361	C5	C6	H12	112.840
C5	C6	H14	109.613	C6	C4	H8	111.096
C6	C4	H10	115.361	C6	C5	H11	112.840
C6	C5	H13	109.613	H7	C3	H9	107.287
H8	C4	H10	107.287	H11	C5	H13	107.363
H12	C6	H14	107.363

All results from a given calculation for C₅H₈O (Cyclopentanone)

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)