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	hartrees
Energy at 0K	-47.684005
Energy at 298.15K	-47.693973
HF Energy	-47.684005
Nuclear repulsion energy	127.184821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2968	5.78
2	A	3235	2952	39.89
3	A	3173	2896	1.29
4	A	3166	2889	42.92
5	A	1875	1711	273.32
6	A	1648	1504	2.24
7	A	1603	1463	1.56
8	A	1473	1344	0.83
9	A	1442	1316	0.06
10	A	1337	1220	0.17
11	A	1291	1178	2.92
12	A	1126	1028	0.41
13	A	1081	986	0.21
14	A	955	871	0.92
15	A	890	812	0.01
16	A	787	718	0.00
17	A	617	563	8.37
18	A	228	208	0.04
19	B	3256	2971	75.27
20	B	3240	2956	53.76
21	B	3171	2893	21.93
22	B	3165	2888	59.53
23	B	1638	1494	6.36
24	B	1603	1463	29.59
25	B	1477	1348	2.68
26	B	1440	1314	4.78
27	B	1377	1257	0.28
28	B	1299	1185	51.16
29	B	1294	1181	14.59
30	B	1046	955	16.94
31	B	1013	924	2.59
32	B	920	839	5.49
33	B	635	579	3.16
34	B	501	458	6.71
35	B	484	442	13.38
36	B	96	87	8.53

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.145
C2	0.000	0.000	0.918
C3	0.000	1.249	0.036
C4	0.000	-1.249	0.036
C5	0.290	0.721	-1.387
C6	-0.290	-0.721	-1.387
H7	-0.986	1.706	0.096
H8	0.986	-1.706	0.096
H9	0.713	1.978	0.402
H10	-0.713	-1.978	0.402
H11	-0.147	1.342	-2.161
H12	0.147	-1.342	-2.161
H13	1.362	0.689	-1.564
H14	-1.362	-0.689	-1.564

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2277	2.4511	2.4511	3.6173	3.6173	2.8433	2.8433	2.7315	2.7315	4.5128	4.5128	4.0116	4.0116
C2	1.2277		1.5286	1.5286	2.4326	2.4326	2.1351	2.1351	2.1649	2.1649	3.3615	3.3615	2.9140	2.9140
C3	2.4511	1.5286		2.4982	1.5459	2.4483	1.0883	3.1159	1.0832	3.3250	2.2040	3.4007	2.1752	2.8594
C4	2.4511	1.5286	2.4982		2.4483	1.5459	3.1159	1.0883	3.3250	1.0832	3.4007	2.2040	2.8594	2.1752
C5	3.6173	2.4326	1.5459	2.4483		1.5547	2.1900	2.9287	2.2270	3.3902	1.0838	2.2085	1.0876	2.1796
C6	3.6173	2.4326	2.4483	1.5459	1.5547		2.9287	2.1900	3.3902	2.2270	2.2085	1.0838	2.1796	1.0876
H7	2.8433	2.1351	1.0883	3.1159	2.1900	2.9287		3.9410	1.7476	3.7068	2.4343	3.9584	3.0501	2.9387
H8	2.8433	2.1351	3.1159	1.0883	2.9287	2.1900	3.9410		3.7068	1.7476	3.9584	2.4343	2.9387	3.0501
H9	2.7315	2.1649	1.0832	3.3250	2.2270	3.3902	1.7476	3.7068		4.2052	2.7767	4.2321	2.4387	3.9100
H10	2.7315	2.1649	3.3250	1.0832	3.3902	2.2270	3.7068	1.7476	4.2052		4.2321	2.7767	3.9100	2.4387
H11	4.5128	3.3615	2.2040	3.4007	1.0838	2.2085	2.4343	3.9584	2.7767	4.2321		2.7011	1.7497	2.4413
H12	4.5128	3.3615	3.4007	2.2040	2.2085	1.0838	3.9584	2.4343	4.2321	2.7767	2.7011		2.4413	1.7497
H13	4.0116	2.9140	2.1752	2.8594	1.0876	2.1796	3.0501	2.9387	2.4387	3.9100	1.7497	2.4413		3.0537
H14	4.0116	2.9140	2.8594	2.1752	2.1796	1.0876	2.9387	3.0501	3.9100	2.4387	2.4413	1.7497	3.0537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.201	O1	C2	C4	125.201
C2	C3	C5	104.596	C2	C3	H7	108.171
C2	C3	H9	110.819	C2	C4	C6	104.596
C2	C4	H8	108.171	C2	C4	H10	110.819
C3	C2	C4	109.598	C3	C5	C6	104.297
C3	C5	H11	112.698	C3	C5	H13	110.158
C4	C6	C5	104.297	C4	C6	H12	112.698
C4	C6	H14	110.158	C5	C3	H7	111.295
C5	C3	H9	114.644	C5	C6	H12	112.428
C5	C6	H14	109.892	C6	C4	H8	111.295
C6	C4	H10	114.644	C6	C5	H11	112.428
C6	C5	H13	109.892	H7	C3	H9	107.187
H8	C4	H10	107.187	H11	C5	H13	107.373
H12	C6	H14	107.373

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HF/CEP-121G

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	-0.267
2	C	0.276
3	C	-0.397
4	C	-0.397
5	C	-0.268
6	C	-0.268
7	H	0.180
8	H	0.180
9	H	0.185
10	H	0.185
11	H	0.153
12	H	0.153
13	H	0.142
14	H	0.142

	x	y	z
x	6.533	0.028	0.000
y	0.028	7.611	0.000
z	0.000	0.000	8.644

<r²>	127.881
(<r²>)^1/2	11.308

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)