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	hartrees
Energy at 0K	-269.915214
Energy at 298.15K	-269.924907
HF Energy	-268.952591
Nuclear repulsion energy	235.640419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3007	5.00
2	A	3134	2991	24.30
3	A	3073	2933	15.41
4	A	3069	2929	8.06
5	A	1844	1760	205.35
6	A	1535	1465	0.78
7	A	1484	1416	0.11
8	A	1384	1321	0.20
9	A	1345	1284	0.65
10	A	1250	1193	0.00
11	A	1204	1149	0.66
12	A	1058	1010	0.62
13	A	986	941	0.11
14	A	919	877	0.31
15	A	836	798	1.09
16	A	729	696	0.84
17	A	571	545	3.98
18	A	241	230	0.11
19	B	3151	3008	29.76
20	B	3138	2995	34.81
21	B	3075	2935	39.08
22	B	3071	2931	10.74
23	B	1518	1449	3.87
24	B	1484	1416	14.85
25	B	1377	1314	1.19
26	B	1333	1272	10.55
27	B	1278	1220	2.00
28	B	1194	1140	40.08
29	B	1181	1128	16.80
30	B	989	944	9.57
31	B	945	902	0.43
32	B	865	826	6.81
33	B	589	562	1.82
34	B	481	459	7.48
35	B	454	433	2.85
36	B	91	87	4.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.920
C3	0.000	1.241	0.029
C4	0.000	-1.241	0.029
C5	0.312	0.705	-1.373
C6	-0.312	-0.705	-1.373
H7	-1.006	1.672	0.068
H8	1.006	-1.672	0.068
H9	0.698	1.988	0.407
H10	-0.698	-1.988	0.407
H11	-0.077	1.338	-2.172
H12	0.077	-1.338	-2.172
H13	1.395	0.625	-1.509
H14	-1.395	-0.625	-1.509

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2075	2.4389	2.4389	3.5850	3.5850	2.8378	2.8378	2.7201	2.7201	4.5035	4.5035	3.9448	3.9448
C2	1.2075		1.5284	1.5284	2.4197	2.4197	2.1297	2.1297	2.1684	2.1684	3.3699	3.3699	2.8700	2.8700
C3	2.4389	1.5284		2.4824	1.5331	2.4184	1.0954	3.0824	1.0901	3.3252	2.2036	3.3907	2.1654	2.7912
C4	2.4389	1.5284	2.4824		2.4184	1.5331	3.0824	1.0954	3.3252	1.0901	3.3907	2.2036	2.7912	2.1654
C5	3.5850	2.4197	1.5331	2.4184		1.5411	2.1795	2.8648	2.2285	3.3822	1.0906	2.2053	1.0945	2.1677
C6	3.5850	2.4197	2.4184	1.5331	1.5411		2.8648	2.1795	3.3822	2.2285	2.2053	1.0906	2.1677	1.0945
H7	2.8378	2.1297	1.0954	3.0824	2.1795	2.8648		3.9031	1.7664	3.6884	2.4475	3.9047	3.0575	2.8127
H8	2.8378	2.1297	3.0824	1.0954	2.8648	2.1795	3.9031		3.6884	1.7664	3.9047	2.4475	2.8127	3.0575
H9	2.7201	2.1684	1.0901	3.3252	2.2285	3.3822	1.7664	3.6884		4.2136	2.7703	4.2538	2.4524	3.8572
H10	2.7201	2.1684	3.3252	1.0901	3.3822	2.2285	3.6884	1.7664	4.2136		4.2538	2.7703	3.8572	2.4524
H11	4.5035	3.3699	2.2036	3.3907	1.0906	2.2053	2.4475	3.9047	2.7703	4.2538		2.6797	1.7648	2.4551
H12	4.5035	3.3699	3.3907	2.2036	2.2053	1.0906	3.9047	2.4475	4.2538	2.7703	2.6797		2.4551	1.7648
H13	3.9448	2.8700	2.1654	2.7912	1.0945	2.1677	3.0575	2.8127	2.4524	3.8572	1.7648	2.4551		3.0571
H14	3.9448	2.8700	2.7912	2.1654	2.1677	1.0945	2.8127	3.0575	3.8572	2.4524	2.4551	1.7648	3.0571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.701	O1	C2	C4	125.701
C2	C3	C5	104.438	C2	C3	H7	107.370
C2	C3	H9	110.694	C2	C4	C6	104.438
C2	C4	H8	107.370	C2	C4	H10	110.694
C3	C2	C4	108.599	C3	C5	C6	103.753
C3	C5	H11	113.183	C3	C5	H13	109.875
C4	C6	C5	103.753	C4	C6	H12	113.183
C4	C6	H14	109.875	C5	C3	H7	110.934
C5	C3	H9	115.290	C5	C6	H12	112.732
C5	C6	H14	109.504	C6	C4	H8	110.934
C6	C4	H10	115.290	C6	C5	H11	112.732
C6	C5	H13	109.504	H7	C3	H9	107.853
H8	C4	H10	107.853	H11	C5	H13	107.740
H12	C6	H14	107.740

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)