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	hartrees
Energy at 0K	-268.963161
Energy at 298.15K	-268.972850
HF Energy	-268.963161
Nuclear repulsion energy	234.019462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3016	2.18
2	A	3129	2964	6.23
3	A	3085	2922	15.54
4	A	3049	2888	4.42
5	A	1823	1727	149.61
6	A	1555	1473	3.02
7	A	1507	1428	0.61
8	A	1374	1301	0.25
9	A	1342	1271	7.68
10	A	1259	1192	0.09
11	A	1194	1131	0.08
12	A	1058	1002	0.87
13	A	1009	956	0.49
14	A	911	863	0.72
15	A	823	780	0.00
16	A	724	686	0.75
17	A	570	540	5.50
18	A	244	231	0.04
19	B	3184	3016	5.17
20	B	3141	2975	17.27
21	B	3085	2922	16.89
22	B	3049	2888	1.74
23	B	1545	1463	9.34
24	B	1507	1428	27.79
25	B	1374	1301	0.36
26	B	1338	1268	1.88
27	B	1297	1229	0.33
28	B	1215	1151	0.27
29	B	1144	1083	82.18
30	B	989	937	20.01
31	B	956	906	1.27
32	B	863	817	15.96
33	B	592	561	2.90
34	B	483	457	0.47
35	B	455	431	7.71
36	B	103	97	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.928
C3	0.000	1.247	0.024
C4	0.000	-1.247	0.024
C5	0.323	0.708	-1.384
C6	-0.323	-0.708	-1.384
H7	-1.012	1.674	0.048
H8	1.012	-1.674	0.048
H9	0.698	1.996	0.404
H10	-0.698	-1.996	0.404
H11	-0.065	1.345	-2.181
H12	0.065	-1.345	-2.181
H13	1.407	0.611	-1.506
H14	-1.407	-0.611	-1.506

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2233	2.4659	2.4659	3.6201	3.6201	2.8722	2.8722	2.7434	2.7434	4.5365	4.5365	3.9661	3.9661
C2	1.2233		1.5404	1.5404	2.4396	2.4396	2.1449	2.1449	2.1787	2.1787	3.3878	3.3878	2.8772	2.8772
C3	2.4659	1.5404		2.4947	1.5424	2.4310	1.0984	3.0919	1.0919	3.3394	2.2082	3.4037	2.1740	2.7887
C4	2.4659	1.5404	2.4947		2.4310	1.5424	3.0919	1.0984	3.3394	1.0919	3.4037	2.2082	2.7887	2.1740
C5	3.6201	2.4396	1.5424	2.4310		1.5556	2.1833	2.8636	2.2356	3.3985	1.0912	2.2165	1.0958	2.1790
C6	3.6201	2.4396	2.4310	1.5424	1.5556		2.8636	2.1833	3.3985	2.2356	2.2165	1.0912	2.1790	1.0958
H7	2.8722	2.1449	1.0984	3.0919	2.1833	2.8636		3.9124	1.7761	3.7008	2.4442	3.9041	3.0655	2.7921
H8	2.8722	2.1449	3.0919	1.0984	2.8636	2.1833	3.9124		3.7008	1.7761	3.9041	2.4442	2.7921	3.0655
H9	2.7434	2.1787	1.0919	3.3394	2.2356	3.3985	1.7761	3.7008		4.2294	2.7725	4.2710	2.4630	3.8574
H10	2.7434	2.1787	3.3394	1.0919	3.3985	2.2356	3.7008	1.7761	4.2294		4.2710	2.7725	3.8574	2.4630
H11	4.5365	3.3878	2.2082	3.4037	1.0912	2.2165	2.4442	3.9041	2.7725	4.2710		2.6924	1.7779	2.4666
H12	4.5365	3.3878	3.4037	2.2082	2.2165	1.0912	3.9041	2.4442	4.2710	2.7725	2.6924		2.4666	1.7779
H13	3.9661	2.8772	2.1740	2.7887	1.0958	2.1790	3.0655	2.7921	2.4630	3.8574	1.7779	2.4666		3.0689
H14	3.9661	2.8772	2.7887	2.1740	2.1790	1.0958	2.7921	3.0655	3.8574	2.4630	2.4666	1.7779	3.0689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.927	O1	C2	C4	125.927
C2	C3	C5	104.624	C2	C3	H7	107.568
C2	C3	H9	110.571	C2	C4	C6	104.624
C2	C4	H8	107.568	C2	C4	H10	110.571
C3	C2	C4	108.146	C3	C5	C6	103.390
C3	C5	H11	112.839	C3	C5	H13	109.828
C4	C6	C5	103.390	C4	C6	H12	112.839
C4	C6	H14	109.828	C5	C3	H7	110.403
C5	C3	H9	115.057	C5	C6	H12	112.565
C5	C6	H14	109.315	C6	C4	H8	110.403
C6	C4	H10	115.057	C6	C5	H11	112.565
C6	C5	H13	109.315	H7	C3	H9	108.360
H8	C4	H10	108.360	H11	C5	H13	108.777
H12	C6	H14	108.777

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: M06-2X/3-21G*

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	-0.456
2	C	0.442
3	C	-0.482
4	C	-0.482
5	C	-0.412
6	C	-0.412
7	H	0.240
8	H	0.240
9	H	0.239
10	H	0.239
11	H	0.213
12	H	0.213
13	H	0.210
14	H	0.210

	x	y	z
x	5.891	0.036	0.000
y	0.036	7.154	0.000
z	0.000	0.000	7.866

<r²>	154.341
(<r²>)^1/2	12.423

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)