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	hartrees
Energy at 0K	-270.595630
Energy at 298.15K	-270.605228
HF Energy	-270.595630
Nuclear repulsion energy	234.612142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3003	6.04
2	A	3101	2990	25.11
3	A	3042	2933	26.19
4	A	3036	2927	3.68
5	A	1815	1750	267.10
6	A	1516	1462	1.64
7	A	1455	1403	0.03
8	A	1344	1296	0.29
9	A	1308	1262	1.16
10	A	1220	1176	0.02
11	A	1176	1134	0.59
12	A	1035	998	0.76
13	A	965	931	0.15
14	A	895	863	0.36
15	A	812	783	1.56
16	A	711	686	1.44
17	A	568	547	5.74
18	A	229	221	0.14
19	B	3115	3003	25.77
20	B	3106	2994	33.34
21	B	3048	2939	45.01
22	B	3035	2927	7.40
23	B	1502	1448	5.06
24	B	1455	1403	21.59
25	B	1344	1296	2.22
26	B	1299	1252	7.63
27	B	1256	1211	1.78
28	B	1169	1127	6.46
29	B	1155	1113	66.34
30	B	970	936	10.49
31	B	926	893	0.91
32	B	844	814	9.96
33	B	588	567	2.55
34	B	471	454	4.94
35	B	451	435	3.73
36	B	105	101	5.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.924
C3	0.000	1.244	0.031
C4	0.000	-1.244	0.031
C5	0.296	0.715	-1.383
C6	-0.296	-0.715	-1.383
H7	-1.006	1.683	0.089
H8	1.006	-1.683	0.089
H9	0.699	1.995	0.410
H10	-0.699	-1.995	0.410
H11	-0.121	1.344	-2.174
H12	0.121	-1.344	-2.174
H13	1.381	0.667	-1.544
H14	-1.381	-0.667	-1.544

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2144	2.4473	2.4473	3.6059	3.6059	2.8365	2.8365	2.7311	2.7311	4.5194	4.5194	3.9889	3.9889
C2	1.2144		1.5314	1.5314	2.4338	2.4338	2.1314	2.1314	2.1756	2.1756	3.3799	3.3799	2.9056	2.9056
C3	2.4473	1.5314		2.4877	1.5385	2.4342	1.0994	3.0958	1.0936	3.3348	2.2111	3.4026	2.1725	2.8349
C4	2.4473	1.5314	2.4877		2.4342	1.5385	3.0958	1.0994	3.3348	1.0936	3.4026	2.2111	2.8349	2.1725
C5	3.6059	2.4338	1.5385	2.4342		1.5482	2.1912	2.9025	2.2389	3.3982	1.0938	2.2132	1.0974	2.1790
C6	3.6059	2.4338	2.4342	1.5385	1.5482		2.9025	2.1912	3.3982	2.2389	2.2132	1.0938	2.1790	1.0974
H7	2.8365	2.1314	1.0994	3.0958	2.1912	2.9025		3.9221	1.7629	3.7047	2.4540	3.9448	3.0655	2.8862
H8	2.8365	2.1314	3.0958	1.0994	2.9025	2.1912	3.9221		3.7047	1.7629	3.9448	2.4540	2.8862	3.0655
H9	2.7311	2.1756	1.0936	3.3348	2.2389	3.3982	1.7629	3.7047		4.2276	2.7879	4.2614	2.4582	3.9019
H10	2.7311	2.1756	3.3348	1.0936	3.3982	2.2389	3.7047	1.7629	4.2276		4.2614	2.7879	3.9019	2.4582
H11	4.5194	3.3799	2.2111	3.4026	1.0938	2.2132	2.4540	3.9448	2.7879	4.2614		2.6995	1.7643	2.4552
H12	4.5194	3.3799	3.4026	2.2111	2.2132	1.0938	3.9448	2.4540	4.2614	2.7879	2.6995		2.4552	1.7643
H13	3.9889	2.9056	2.1725	2.8349	1.0974	2.1790	3.0655	2.8862	2.4582	3.9019	1.7643	2.4552		3.0666
H14	3.9889	2.9056	2.8349	2.1725	2.1790	1.0974	2.8862	3.0655	3.9019	2.4582	2.4552	1.7643	3.0666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.682	O1	C2	C4	125.682
C2	C3	C5	104.893	C2	C3	H7	107.087
C2	C3	H9	110.851	C2	C4	C6	104.893
C2	C4	H8	107.087	C2	C4	H10	110.851
C3	C2	C4	108.635	C3	C5	C6	104.108
C3	C5	H11	113.194	C3	C5	H13	109.881
C4	C6	C5	104.108	C4	C6	H12	113.194
C4	C6	H14	109.881	C5	C3	H7	111.239
C5	C3	H9	115.512	C5	C6	H12	112.660
C5	C6	H14	109.722	C6	C4	H8	111.239
C6	C4	H10	115.512	C6	C5	H11	112.660
C6	C5	H13	109.722	H7	C3	H9	107.002
H8	C4	H10	107.002	H11	C5	H13	107.260
H12	C6	H14	107.260

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/6-31+G**

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	-0.443
2	C	0.128
3	C	-0.180
4	C	-0.180
5	C	-0.307
6	C	-0.307
7	H	0.176
8	H	0.176
9	H	0.172
10	H	0.172
11	H	0.145
12	H	0.145
13	H	0.152
14	H	0.152

	x	y	z
x	7.133	0.071	0.000
y	0.071	8.991	0.000
z	0.000	0.000	9.762

<r²>	154.340
(<r²>)^1/2	12.423

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)