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	hartrees
Energy at 0K	-270.321488
Energy at 298.15K	-270.330982
HF Energy	-270.321488
Nuclear repulsion energy	234.489135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3012	5.95
2	A	3034	3000	20.85
3	A	2974	2941	23.93
4	A	2965	2932	2.94
5	A	1756	1737	237.66
6	A	1461	1445	2.42
7	A	1399	1383	0.02
8	A	1297	1283	0.09
9	A	1262	1248	3.44
10	A	1181	1168	0.29
11	A	1138	1126	0.10
12	A	1019	1008	0.99
13	A	931	921	0.40
14	A	885	875	0.64
15	A	789	780	2.13
16	A	690	682	1.49
17	A	552	546	5.60
18	A	226	224	0.19
19	B	3047	3013	19.52
20	B	3038	3004	26.98
21	B	2981	2948	38.02
22	B	2965	2932	4.08
23	B	1448	1432	6.16
24	B	1398	1382	22.65
25	B	1299	1284	2.01
26	B	1253	1239	6.34
27	B	1214	1201	4.06
28	B	1129	1116	2.79
29	B	1112	1099	78.59
30	B	955	944	12.29
31	B	899	889	0.53
32	B	819	810	13.58
33	B	572	565	2.45
34	B	462	457	3.85
35	B	439	434	2.01
36	B	107	106	5.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.143
C2	0.000	0.000	0.927
C3	0.000	1.241	0.027
C4	0.000	-1.241	0.027
C5	0.300	0.713	-1.382
C6	-0.300	-0.713	-1.382
H7	-1.014	1.677	0.083
H8	1.014	-1.677	0.083
H9	0.694	2.002	0.411
H10	-0.694	-2.002	0.411
H11	-0.111	1.345	-2.181
H12	0.111	-1.345	-2.181
H13	1.390	0.657	-1.537
H14	-1.390	-0.657	-1.537

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2159	2.4529	2.4529	3.6086	3.6086	2.8428	2.8428	2.7366	2.7366	4.5293	4.5293	3.9881	3.9881
C2	1.2159		1.5331	1.5331	2.4348	2.4348	2.1334	2.1334	2.1805	2.1805	3.3880	3.3880	2.9041	2.9041
C3	2.4529	1.5331		2.4829	1.5349	2.4278	1.1048	3.0899	1.0985	3.3385	2.2133	3.4026	2.1727	2.8252
C4	2.4529	1.5331	2.4829		2.4278	1.5349	3.0899	1.1048	3.3385	1.0985	3.4026	2.2133	2.8252	2.1727
C5	3.6086	2.4348	1.5349	2.4278		1.5460	2.1914	2.8924	2.2429	3.4011	1.0985	2.2151	1.1023	2.1801
C6	3.6086	2.4348	2.4278	1.5349	1.5460		2.8924	2.1914	3.4011	2.2429	2.2151	1.0985	2.1801	1.1023
H7	2.8428	2.1334	1.1048	3.0899	2.1914	2.8924		3.9191	1.7692	3.7068	2.4599	3.9398	3.0729	2.8658
H8	2.8428	2.1334	3.0899	1.1048	2.8924	2.1914	3.9191		3.7068	1.7692	3.9398	2.4599	2.8658	3.0729
H9	2.7366	2.1805	1.0985	3.3385	2.2429	3.4011	1.7692	3.7068		4.2371	2.7919	4.2725	2.4669	3.8990
H10	2.7366	2.1805	3.3385	1.0985	3.4011	2.2429	3.7068	1.7692	4.2371		4.2725	2.7919	3.8990	2.4669
H11	4.5293	3.3880	2.2133	3.4026	1.0985	2.2151	2.4599	3.9398	2.7919	4.2725		2.6990	1.7719	2.4608
H12	4.5293	3.3880	3.4026	2.2133	2.2151	1.0985	3.9398	2.4599	4.2725	2.7919	2.6990		2.4608	1.7719
H13	3.9881	2.9041	2.1727	2.8252	1.1023	2.1801	3.0729	2.8658	2.4669	3.8990	1.7719	2.4608		3.0739
H14	3.9881	2.9041	2.8252	2.1727	2.1801	1.1023	2.8658	3.0729	3.8990	2.4669	2.4608	1.7719	3.0739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.927	O1	C2	C4	125.927
C2	C3	C5	105.052	C2	C3	H7	106.826
C2	C3	H9	110.831	C2	C4	C6	105.052
C2	C4	H8	106.826	C2	C4	H10	110.831
C3	C2	C4	108.146	C3	C5	C6	104.001
C3	C5	H11	113.348	C3	C5	H13	109.865
C4	C6	C5	104.001	C4	C6	H12	113.348
C4	C6	H14	109.865	C5	C3	H7	111.193
C5	C3	H9	115.810	C5	C6	H12	112.686
C5	C6	H14	109.678	C6	C4	H8	111.193
C6	C4	H10	115.810	C6	C5	H11	112.686
C6	C5	H13	109.678	H7	C3	H9	106.833
H8	C4	H10	106.833	H11	C5	H13	107.242
H12	C6	H14	107.242

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/TZVP

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	-0.204
2	C	0.041
3	C	-0.237
4	C	-0.237
5	C	-0.262
6	C	-0.262
7	H	0.150
8	H	0.150
9	H	0.154
10	H	0.154
11	H	0.142
12	H	0.142
13	H	0.135
14	H	0.135

	x	y	z
x	7.354	0.071	0.000
y	0.071	9.268	0.000
z	0.000	0.000	9.931

<r²>	154.239
(<r²>)^1/2	12.419

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)