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	hartrees
Energy at 0K	-270.636683
Energy at 298.15K	-270.646295
HF Energy	-270.636683
Nuclear repulsion energy	235.005984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2996	8.59
2	A	3090	2985	28.54
3	A	3034	2931	27.93
4	A	3026	2924	3.05
5	A	1828	1766	241.28
6	A	1526	1474	2.20
7	A	1468	1418	0.00
8	A	1351	1305	0.14
9	A	1316	1272	1.94
10	A	1230	1188	0.03
11	A	1182	1143	0.45
12	A	1037	1002	0.77
13	A	974	941	0.24
14	A	898	867	0.44
15	A	810	783	1.20
16	A	711	687	1.26
17	A	569	550	5.09
18	A	230	223	0.11
19	B	3102	2998	41.28
20	B	3093	2989	37.00
21	B	3040	2938	47.87
22	B	3026	2924	10.15
23	B	1512	1461	5.86
24	B	1467	1418	21.18
25	B	1351	1306	1.98
26	B	1308	1264	5.17
27	B	1264	1221	1.82
28	B	1180	1140	1.20
29	B	1147	1108	80.14
30	B	973	941	12.87
31	B	933	901	0.95
32	B	844	816	11.32
33	B	589	569	2.73
34	B	472	456	3.97
35	B	453	438	4.18
36	B	103	99	4.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.929
C3	0.000	1.242	0.031
C4	0.000	-1.242	0.031
C5	0.295	0.715	-1.381
C6	-0.295	-0.715	-1.381
H7	-1.002	1.685	0.088
H8	1.002	-1.685	0.088
H9	0.698	1.992	0.407
H10	-0.698	-1.992	0.407
H11	-0.122	1.341	-2.172
H12	0.122	-1.341	-2.172
H13	1.377	0.668	-1.545
H14	-1.377	-0.668	-1.545

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2043	2.4424	2.4424	3.5988	3.5988	2.8336	2.8336	2.7271	2.7271	4.5112	4.5112	3.9840	3.9840
C2	1.2043		1.5331	1.5331	2.4363	2.4363	2.1337	2.1337	2.1747	2.1747	3.3810	3.3810	2.9091	2.9091
C3	2.4424	1.5331		2.4841	1.5356	2.4307	1.0976	3.0948	1.0918	3.3304	2.2080	3.3971	2.1696	2.8331
C4	2.4424	1.5331	2.4841		2.4307	1.5356	3.0948	1.0976	3.3304	1.0918	3.3971	2.2080	2.8331	2.1696
C5	3.5988	2.4363	1.5356	2.4307		1.5460	2.1873	2.9016	2.2347	3.3929	1.0919	2.2096	1.0955	2.1757
C6	3.5988	2.4363	2.4307	1.5356	1.5460		2.9016	2.1873	3.3929	2.2347	2.2096	1.0919	2.1757	1.0955
H7	2.8336	2.1337	1.0976	3.0948	2.1873	2.9016		3.9219	1.7570	3.7042	2.4495	3.9414	3.0598	2.8888
H8	2.8336	2.1337	3.0948	1.0976	2.9016	2.1873	3.9219		3.7042	1.7570	3.9414	2.4495	2.8888	3.0598
H9	2.7271	2.1747	1.0918	3.3304	2.2347	3.3929	1.7570	3.7042		4.2223	2.7836	4.2542	2.4547	3.8979
H10	2.7271	2.1747	3.3304	1.0918	3.3929	2.2347	3.7042	1.7570	4.2223		4.2542	2.7836	3.8979	2.4547
H11	4.5112	3.3810	2.2080	3.3971	1.0919	2.2096	2.4495	3.9414	2.7836	4.2542		2.6941	1.7593	2.4507
H12	4.5112	3.3810	3.3971	2.2080	2.2096	1.0919	3.9414	2.4495	4.2542	2.7836	2.6941		2.4507	1.7593
H13	3.9840	2.9091	2.1696	2.8331	1.0955	2.1757	3.0598	2.8888	2.4547	3.8979	1.7593	2.4507		3.0611
H14	3.9840	2.9091	2.8331	2.1696	2.1757	1.0955	2.8888	3.0598	3.8979	2.4547	2.4507	1.7593	3.0611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.887	O1	C2	C4	125.887
C2	C3	C5	105.105	C2	C3	H7	107.246
C2	C3	H9	110.769	C2	C4	C6	105.105
C2	C4	H8	107.246	C2	C4	H10	110.769
C3	C2	C4	108.225	C3	C5	C6	104.141
C3	C5	H11	113.270	C3	C5	H13	109.964
C4	C6	C5	104.141	C4	C6	H12	113.270
C4	C6	H14	109.964	C5	C3	H7	111.241
C5	C3	H9	115.505	C5	C6	H12	112.644
C5	C6	H14	109.730	C6	C4	H8	111.241
C6	C4	H10	115.505	C6	C5	H11	112.644
C6	C5	H13	109.730	H7	C3	H9	106.741
H8	C4	H10	106.741	H11	C5	H13	107.086
H12	C6	H14	107.086

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/6-311G*

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	-0.294
2	C	0.317
3	C	-0.488
4	C	-0.488
5	C	-0.422
6	C	-0.422
7	H	0.233
8	H	0.233
9	H	0.237
10	H	0.237
11	H	0.217
12	H	0.217
13	H	0.211
14	H	0.211

	x	y	z
x	6.758	0.065	0.000
y	0.065	8.446	0.000
z	0.000	0.000	8.943

<r²>	153.735
(<r²>)^1/2	12.399

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)