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	hartrees
Energy at 0K	-270.460497
Energy at 298.15K	-270.470142
HF Energy	-270.460497
Nuclear repulsion energy	236.338544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3029	4.37
2	A	3137	3015	21.11
3	A	3069	2950	22.54
4	A	3064	2945	3.20
5	A	1878	1805	234.89
6	A	1482	1425	1.67
7	A	1416	1361	0.00
8	A	1343	1291	0.61
9	A	1302	1251	0.87
10	A	1213	1166	0.06
11	A	1183	1137	0.38
12	A	1052	1011	0.77
13	A	953	916	0.15
14	A	927	891	0.33
15	A	827	794	1.23
16	A	714	687	0.45
17	A	557	535	5.36
18	A	245	236	0.14
19	B	3151	3029	17.08
20	B	3141	3019	27.71
21	B	3073	2954	38.40
22	B	3063	2945	4.87
23	B	1466	1409	5.58
24	B	1418	1363	21.57
25	B	1339	1287	4.49
26	B	1295	1245	16.64
27	B	1250	1202	9.30
28	B	1173	1127	63.72
29	B	1153	1108	2.65
30	B	989	950	8.81
31	B	918	883	0.67
32	B	851	818	10.43
33	B	580	557	2.72
34	B	476	458	6.55
35	B	450	433	1.90
36	B	106	102	4.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.123
C2	0.000	0.000	0.919
C3	0.000	1.231	0.025
C4	0.000	-1.231	0.025
C5	0.314	0.699	-1.367
C6	-0.314	-0.699	-1.367
H7	-1.017	1.654	0.067
H8	1.017	-1.654	0.067
H9	0.680	1.999	0.412
H10	-0.680	-1.999	0.412
H11	-0.062	1.337	-2.176
H12	0.062	-1.337	-2.176
H13	1.403	0.614	-1.498
H14	-1.403	-0.614	-1.498

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2046	2.4329	2.4329	3.5732	3.5732	2.8284	2.8284	2.7183	2.7183	4.5023	4.5023	3.9320	3.9320
C2	1.2046		1.5215	1.5215	2.4105	2.4105	2.1204	2.1204	2.1718	2.1718	3.3713	3.3713	2.8614	2.8614
C3	2.4329	1.5215		2.4628	1.5229	2.4003	1.1024	3.0596	1.0961	3.3240	2.2039	3.3827	2.1610	2.7740
C4	2.4329	1.5215	2.4628		2.4003	1.5229	3.0596	1.1024	3.3240	1.0961	3.3827	2.2039	2.7740	2.1610
C5	3.5732	2.4105	1.5229	2.4003		1.5319	2.1767	2.8434	2.2335	3.3808	1.0965	2.2050	1.1008	2.1652
C6	3.5732	2.4105	2.4003	1.5229	1.5319		2.8434	2.1767	3.3808	2.2335	2.2050	1.0965	2.1652	1.1008
H7	2.8284	2.1204	1.1024	3.0596	2.1767	2.8434		3.8833	1.7662	3.6848	2.4576	3.8907	3.0641	2.7822
H8	2.8284	2.1204	3.0596	1.1024	2.8434	2.1767	3.8833		3.6848	1.7662	3.8907	2.4576	2.7822	3.0641
H9	2.7183	2.1718	1.0961	3.3240	2.2335	3.3808	1.7662	3.6848		4.2235	2.7717	4.2669	2.4677	3.8493
H10	2.7183	2.1718	3.3240	1.0961	3.3808	2.2335	3.6848	1.7662	4.2235		4.2669	2.7717	3.8493	2.4677
H11	4.5023	3.3713	2.2039	3.3827	1.0965	2.2050	2.4576	3.8907	2.7717	4.2669		2.6770	1.7687	2.4625
H12	4.5023	3.3713	3.3827	2.2039	2.2050	1.0965	3.8907	2.4576	4.2669	2.7717	2.6770		2.4625	1.7687
H13	3.9320	2.8614	2.1610	2.7740	1.1008	2.1652	3.0641	2.7822	2.4677	3.8493	1.7687	2.4625		3.0633
H14	3.9320	2.8614	2.7740	2.1610	2.1652	1.1008	2.7822	3.0641	3.8493	2.4677	2.4625	1.7687	3.0633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.970	O1	C2	C4	125.970
C2	C3	C5	104.702	C2	C3	H7	106.731
C2	C3	H9	111.086	C2	C4	C6	104.702
C2	C4	H8	106.731	C2	C4	H10	111.086
C3	C2	C4	108.059	C3	C5	C6	103.579
C3	C5	H11	113.572	C3	C5	H13	109.863
C4	C6	C5	103.579	C4	C6	H12	113.572
C4	C6	H14	109.863	C5	C3	H7	111.008
C5	C3	H9	116.082	C5	C6	H12	113.005
C5	C6	H14	109.572	C6	C4	H8	111.008
C6	C4	H10	116.082	C6	C5	H11	113.005
C6	C5	H13	109.572	H7	C3	H9	106.908
H8	C4	H10	106.908	H11	C5	H13	107.214
H12	C6	H14	107.214

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B1B95/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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Number	Element	Mulliken
1	O	-0.214
2	C	0.031
3	C	-0.022
4	C	-0.022
5	C	-0.053
6	C	-0.053
7	H	0.060
8	H	0.060
9	H	0.046
10	H	0.046
11	H	0.025
12	H	0.025
13	H	0.035
14	H	0.035

	x	y	z
x	6.645	0.073	0.000
y	0.073	8.211	0.000
z	0.000	0.000	8.735

<r²>	151.422
(<r²>)^1/2	12.305

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)