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	hartrees
Energy at 0K	-49.038077
Energy at 298.15K	-49.047568
HF Energy	-49.038077
Nuclear repulsion energy	126.246097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3011	7.85
2	A	3102	2996	23.49
3	A	3053	2949	29.93
4	A	3047	2943	12.36
5	A	1810	1748	257.77
6	A	1512	1460	1.14
7	A	1453	1403	0.00
8	A	1337	1291	0.54
9	A	1302	1258	0.73
10	A	1206	1165	0.06
11	A	1171	1131	0.41
12	A	1028	993	1.09
13	A	944	911	0.71
14	A	893	862	0.68
15	A	803	775	0.36
16	A	700	676	1.53
17	A	553	534	6.57
18	A	232	225	0.04
19	B	3123	3016	77.69
20	B	3108	3001	35.04
21	B	3054	2949	46.85
22	B	3047	2943	17.40
23	B	1494	1443	5.42
24	B	1455	1405	20.93
25	B	1332	1287	3.11
26	B	1295	1250	8.87
27	B	1247	1204	2.91
28	B	1160	1121	42.97
29	B	1152	1112	27.88
30	B	963	930	13.04
31	B	900	869	1.70
32	B	837	808	11.92
33	B	570	550	2.44
34	B	460	445	3.93
35	B	440	425	4.29
36	B	101	97	5.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.159
C2	0.000	0.000	0.933
C3	0.000	1.256	0.028
C4	0.000	-1.256	0.028
C5	0.312	0.715	-1.392
C6	-0.312	-0.715	-1.392
H7	-1.015	1.693	0.073
H8	1.015	-1.693	0.073
H9	0.703	2.012	0.412
H10	-0.703	-2.012	0.412
H11	-0.094	1.354	-2.193
H12	0.094	-1.354	-2.193
H13	1.405	0.647	-1.540
H14	-1.405	-0.647	-1.540

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2264	2.4736	2.4736	3.6362	3.6362	2.8721	2.8721	2.7555	2.7555	4.5590	4.5590	4.0092	4.0092
C2	1.2264		1.5479	1.5479	2.4526	2.4526	2.1533	2.1533	2.1937	2.1937	3.4079	3.4079	2.9165	2.9165
C3	2.4736	1.5479		2.5120	1.5516	2.4497	1.1062	3.1194	1.1012	3.3646	2.2255	3.4285	2.1913	2.8380
C4	2.4736	1.5479	2.5120		2.4497	1.5516	3.1194	1.1062	3.3646	1.1012	3.4285	2.2255	2.8380	2.1913
C5	3.6362	2.4526	1.5516	2.4497		1.5609	2.2057	2.9056	2.2561	3.4240	1.1019	2.2294	1.1045	2.1968
C6	3.6362	2.4526	2.4497	1.5516	1.5609		2.9056	2.2057	3.4240	2.2561	2.2294	1.1019	2.1968	1.1045
H7	2.8721	2.1533	1.1062	3.1194	2.2057	2.9056		3.9484	1.7796	3.7338	2.4698	3.9561	3.0904	2.8691
H8	2.8721	2.1533	3.1194	1.1062	2.9056	2.2057	3.9484		3.7338	1.7796	3.9561	2.4698	2.8691	3.0904
H9	2.7555	2.1937	1.1012	3.3646	2.2561	3.4240	1.7796	3.7338		4.2621	2.8030	4.2997	2.4830	3.9145
H10	2.7555	2.1937	3.3646	1.1012	3.4240	2.2561	3.7338	1.7796	4.2621		4.2997	2.8030	3.9145	2.4830
H11	4.5590	3.4079	2.2255	3.4285	1.1019	2.2294	2.4698	3.9561	2.8030	4.2997		2.7141	1.7811	2.4798
H12	4.5590	3.4079	3.4285	2.2255	2.2294	1.1019	3.9561	2.4698	4.2997	2.8030	2.7141		2.4798	1.7811
H13	4.0092	2.9165	2.1913	2.8380	1.1045	2.1968	3.0904	2.8691	2.4830	3.9145	1.7811	2.4798		3.0934
H14	4.0092	2.9165	2.8380	2.1913	2.1968	1.1045	2.8691	3.0904	3.9145	2.4830	2.4798	1.7811	3.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.764	O1	C2	C4	125.764
C2	C3	C5	104.611	C2	C3	H7	107.276
C2	C3	H9	110.676	C2	C4	C6	104.611
C2	C4	H8	107.276	C2	C4	H10	110.676
C3	C2	C4	108.471	C3	C5	C6	103.825
C3	C5	H11	112.913	C3	C5	H13	110.038
C4	C6	C5	103.825	C4	C6	H12	112.913
C4	C6	H14	110.038	C5	C3	H7	111.076
C5	C3	H9	115.485	C5	C6	H12	112.562
C5	C6	H14	109.832	C6	C4	H8	111.076
C6	C4	H10	115.485	C6	C5	H11	112.562
C6	C5	H13	109.832	H7	C3	H9	107.455
H8	C4	H10	107.455	H11	C5	H13	107.648
H12	C6	H14	107.648

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/CEP-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	-0.049
2	C	-0.290
3	C	-0.224
4	C	-0.224
5	C	-0.266
6	C	-0.266
7	H	0.143
8	H	0.143
9	H	0.200
10	H	0.200
11	H	0.182
12	H	0.182
13	H	0.134
14	H	0.134

	x	y	z
x	6.246	0.096	0.000
y	0.096	8.148	0.000
z	0.000	0.000	8.965

<r²>	128.170
(<r²>)^1/2	11.321

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)