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	hartrees
Energy at 0K	-270.304145
Energy at 298.15K	-270.313794
HF Energy	-270.013746
Nuclear repulsion energy	235.032835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3005	5.57
2	A	3141	2991	22.37
3	A	3080	2933	25.84
4	A	3075	2929	3.19
5	A	1795	1709	232.11
6	A	1535	1462	1.39
7	A	1477	1407	0.00
8	A	1363	1298	0.33
9	A	1325	1262	1.03
10	A	1236	1177	0.02
11	A	1190	1134	0.54
12	A	1049	999	0.84
13	A	976	930	0.16
14	A	909	866	0.35
15	A	826	786	1.21
16	A	722	687	1.54
17	A	572	544	5.19
18	A	237	226	0.13
19	B	3156	3006	25.23
20	B	3146	2996	30.94
21	B	3084	2937	41.95
22	B	3074	2928	7.94
23	B	1521	1448	4.99
24	B	1477	1407	20.45
25	B	1361	1296	1.73
26	B	1315	1253	8.70
27	B	1270	1209	2.18
28	B	1181	1124	30.13
29	B	1173	1117	34.79
30	B	982	935	10.47
31	B	936	891	0.62
32	B	857	817	8.99
33	B	591	563	2.20
34	B	472	450	4.84
35	B	452	431	4.17
36	B	101	97	5.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.920
C3	0.000	1.242	0.029
C4	0.000	-1.242	0.029
C5	0.305	0.709	-1.378
C6	-0.305	-0.709	-1.378
H7	-1.005	1.676	0.078
H8	1.005	-1.676	0.078
H9	0.696	1.991	0.409
H10	-0.696	-1.991	0.409
H11	-0.097	1.341	-2.173
H12	0.097	-1.341	-2.173
H13	1.388	0.645	-1.526
H14	-1.388	-0.645	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2189	2.4482	2.4482	3.6007	3.6007	2.8406	2.8406	2.7273	2.7273	4.5162	4.5162	3.9715	3.9715
C2	1.2189		1.5284	1.5284	2.4243	2.4243	2.1285	2.1285	2.1699	2.1699	3.3721	3.3721	2.8852	2.8852
C3	2.4482	1.5284		2.4836	1.5350	2.4248	1.0965	3.0870	1.0910	3.3285	2.2060	3.3949	2.1678	2.8114
C4	2.4482	1.5284	2.4836		2.4248	1.5350	3.0870	1.0965	3.3285	1.0910	3.3949	2.2060	2.8114	2.1678
C5	3.6007	2.4243	1.5350	2.4248		1.5440	2.1845	2.8816	2.2341	3.3894	1.0913	2.2084	1.0948	2.1725
C6	3.6007	2.4243	2.4248	1.5350	1.5440		2.8816	2.1845	3.3894	2.2341	2.2084	1.0913	2.1725	1.0948
H7	2.8406	2.1285	1.0965	3.0870	2.1845	2.8816		3.9098	1.7618	3.6953	2.4503	3.9221	3.0599	2.8476
H8	2.8406	2.1285	3.0870	1.0965	2.8816	2.1845	3.9098		3.6953	1.7618	3.9221	2.4503	2.8476	3.0599
H9	2.7273	2.1699	1.0910	3.3285	2.2341	3.3894	1.7618	3.6953		4.2180	2.7783	4.2574	2.4568	3.8776
H10	2.7273	2.1699	3.3285	1.0910	3.3894	2.2341	3.6953	1.7618	4.2180		4.2574	2.7783	3.8776	2.4568
H11	4.5162	3.3721	2.2060	3.3949	1.0913	2.2084	2.4503	3.9221	2.7783	4.2574		2.6882	1.7620	2.4551
H12	4.5162	3.3721	3.3949	2.2060	2.2084	1.0913	3.9221	2.4503	4.2574	2.7783	2.6882		2.4551	1.7620
H13	3.9715	2.8852	2.1678	2.8114	1.0948	2.1725	3.0599	2.8476	2.4568	3.8776	1.7620	2.4551		3.0603
H14	3.9715	2.8852	2.8114	2.1678	2.1725	1.0948	2.8476	3.0599	3.8776	2.4568	2.4551	1.7620	3.0603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.659	O1	C2	C4	125.659
C2	C3	C5	104.629	C2	C3	H7	107.221
C2	C3	H9	110.761	C2	C4	C6	104.629
C2	C4	H8	107.221	C2	C4	H10	110.761
C3	C2	C4	108.682	C3	C5	C6	103.910
C3	C5	H11	113.193	C3	C5	H13	109.910
C4	C6	C5	103.910	C4	C6	H12	113.193
C4	C6	H14	109.910	C5	C3	H7	111.127
C5	C3	H9	115.550	C5	C6	H12	112.730
C5	C6	H14	109.657	C6	C4	H8	111.127
C6	C4	H10	115.550	C6	C5	H11	112.730
C6	C5	H13	109.657	H7	C3	H9	107.291
H8	C4	H10	107.291	H11	C5	H13	107.412
H12	C6	H14	107.412

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/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	-0.433
2	C	0.076
3	C	-0.163
4	C	-0.163
5	C	-0.301
6	C	-0.301
7	H	0.175
8	H	0.175
9	H	0.171
10	H	0.171
11	H	0.145
12	H	0.145
13	H	0.150
14	H	0.150

	x	y	z
x	7.036	0.069	0.000
y	0.069	8.792	0.000
z	0.000	0.000	9.642

<r²>	153.868
(<r²>)^1/2	12.404

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)