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	hartrees
Energy at 0K	-270.264609
Energy at 298.15K	-270.274252
HF Energy	-269.993270
Nuclear repulsion energy	234.990590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2995	6.95
2	A	3144	2984	19.75
3	A	3085	2928	21.82
4	A	3077	2921	4.98
5	A	1827	1734	183.38
6	A	1558	1479	0.82
7	A	1501	1425	0.01
8	A	1378	1308	0.58
9	A	1339	1271	0.84
10	A	1251	1187	0.02
11	A	1201	1140	0.33
12	A	1056	1003	0.70
13	A	987	937	0.16
14	A	916	870	0.26
15	A	829	787	0.67
16	A	726	689	1.33
17	A	572	543	4.43
18	A	239	226	0.07
19	B	3156	2996	30.25
20	B	3148	2988	26.56
21	B	3089	2933	36.83
22	B	3076	2920	7.45
23	B	1544	1466	4.27
24	B	1502	1426	16.70
25	B	1375	1305	3.54
26	B	1329	1262	6.18
27	B	1280	1215	1.51
28	B	1191	1131	7.13
29	B	1181	1121	68.16
30	B	990	939	9.99
31	B	944	896	0.80
32	B	863	819	9.60
33	B	591	561	2.50
34	B	472	448	4.10
35	B	453	430	4.65
36	B	100	95	4.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.923
C3	0.000	1.242	0.028
C4	0.000	-1.242	0.028
C5	0.305	0.709	-1.378
C6	-0.305	-0.709	-1.378
H7	-1.005	1.681	0.074
H8	1.005	-1.681	0.074
H9	0.697	1.994	0.406
H10	-0.697	-1.994	0.406
H11	-0.094	1.340	-2.175
H12	0.094	-1.340	-2.175
H13	1.389	0.643	-1.524
H14	-1.389	-0.643	-1.524

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2152	2.4490	2.4490	3.5996	3.5996	2.8454	2.8454	2.7315	2.7315	4.5176	4.5176	3.9695	3.9695
C2	1.2152		1.5313	1.5313	2.4266	2.4266	2.1345	2.1345	2.1745	2.1745	3.3767	3.3767	2.8865	2.8865
C3	2.4490	1.5313		2.4849	1.5341	2.4240	1.0977	3.0915	1.0924	3.3321	2.2070	3.3958	2.1676	2.8094
C4	2.4490	1.5313	2.4849		2.4240	1.5341	3.0915	1.0977	3.3321	1.0924	3.3958	2.2070	2.8094	2.1676
C5	3.5996	2.4266	1.5341	2.4240		1.5434	2.1840	2.8822	2.2333	3.3899	1.0925	2.2089	1.0958	2.1725
C6	3.5996	2.4266	2.4240	1.5341	1.5434		2.8822	2.1840	3.3899	2.2333	2.2089	1.0925	2.1725	1.0958
H7	2.8454	2.1345	1.0977	3.0915	2.1840	2.8822		3.9169	1.7620	3.7026	2.4506	3.9233	3.0604	2.8461
H8	2.8454	2.1345	3.0915	1.0977	2.8822	2.1840	3.9169		3.7026	1.7620	3.9233	2.4506	2.8461	3.0604
H9	2.7315	2.1745	1.0924	3.3321	2.2333	3.3899	1.7620	3.7026		4.2244	2.7775	4.2596	2.4561	3.8769
H10	2.7315	2.1745	3.3321	1.0924	3.3899	2.2333	3.7026	1.7620	4.2244		4.2596	2.7775	3.8769	2.4561
H11	4.5176	3.3767	2.2070	3.3958	1.0925	2.2089	2.4506	3.9233	2.7775	4.2596		2.6871	1.7632	2.4565
H12	4.5176	3.3767	3.3958	2.2070	2.2089	1.0925	3.9233	2.4506	4.2596	2.7775	2.6871		2.4565	1.7632
H13	3.9695	2.8865	2.1676	2.8094	1.0958	2.1725	3.0604	2.8461	2.4561	3.8769	1.7632	2.4565		3.0615
H14	3.9695	2.8865	2.8094	2.1676	2.1725	1.0958	2.8461	3.0604	3.8769	2.4561	2.4565	1.7632	3.0615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.772	O1	C2	C4	125.772
C2	C3	C5	104.674	C2	C3	H7	107.416
C2	C3	H9	110.836	C2	C4	C6	104.674
C2	C4	H8	107.416	C2	C4	H10	110.836
C3	C2	C4	108.455	C3	C5	C6	103.932
C3	C5	H11	113.258	C3	C5	H13	109.897
C4	C6	C5	103.932	C4	C6	H12	113.258
C4	C6	H14	109.897	C5	C3	H7	111.087
C5	C3	H9	115.461	C5	C6	H12	112.732
C5	C6	H14	109.633	C6	C4	H8	111.087
C6	C4	H10	115.461	C6	C5	H11	112.732
C6	C5	H13	109.633	H7	C3	H9	107.136
H8	C4	H10	107.136	H11	C5	H13	107.362
H12	C6	H14	107.362

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP/6-31G*

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	-0.438
2	C	0.438
3	C	-0.372
4	C	-0.372
5	C	-0.302
6	C	-0.302
7	H	0.180
8	H	0.180
9	H	0.182
10	H	0.182
11	H	0.157
12	H	0.157
13	H	0.154
14	H	0.154

	x	y	z
x	6.329	0.037	0.000
y	0.037	7.664	0.000
z	0.000	0.000	8.395

<r²>	153.254
(<r²>)^1/2	12.380

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)