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	hartrees
Energy at 0K	-269.818859
Energy at 298.15K	-269.827597
HF Energy	-268.898748
Nuclear repulsion energy	230.463330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3132	3.84
2	A'	3221	3061	6.39
3	A'	3203	3044	8.79
4	A'	3185	3026	6.44
5	A'	3075	2922	2.97
6	A'	1771	1683	83.24
7	A'	1517	1441	10.92
8	A'	1486	1412	12.39
9	A'	1437	1365	111.20
10	A'	1390	1321	11.69
11	A'	1245	1183	4.17
12	A'	1209	1148	80.89
13	A'	1125	1069	10.72
14	A'	1086	1032	10.07
15	A'	986	937	46.46
16	A'	941	894	10.93
17	A'	826	785	1.96
18	A'	766	728	0.56
19	A'	595	566	11.46
20	A'	376	357	3.67
21	A'	246	234	3.62
22	A"	3283	3119	0.45
23	A"	3182	3023	9.12
24	A"	3158	3001	7.34
25	A"	1499	1424	10.04
26	A"	1475	1402	4.27
27	A"	1230	1169	0.31
28	A"	1145	1088	2.79
29	A"	1106	1051	2.15
30	A"	1058	1005	2.37
31	A"	899	854	0.02
32	A"	856	814	6.02
33	A"	606	576	1.26
34	A"	267	254	0.29
35	A"	151	144	0.07
36	A"	77	73	1.59

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.541	0.000
C2	-0.281	-0.756	0.000
C3	0.298	-2.155	0.000
C4	0.706	0.364	0.000
C5	0.298	1.625	0.746
C6	0.298	1.625	-0.746
H7	-0.506	-2.891	0.000
H8	0.932	-2.290	-0.883
H9	0.932	-2.290	0.883
H10	1.758	0.101	0.000
H11	-0.666	1.577	1.240
H12	1.081	2.165	1.265
H13	-0.666	1.577	-1.240
H14	1.081	2.165	-1.265

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2207	2.4029	2.3679	2.9014	2.9014	2.5443	3.1088	3.1088	3.3038	2.5863	3.9367	2.5863	3.9367
C2	1.2207		1.5136	1.4928	2.5617	2.5617	2.1463	2.1449	2.1449	2.2122	2.6701	3.4629	2.6701	3.4629
C3	2.4029	1.5136		2.5515	3.8526	3.8526	1.0904	1.0950	1.0950	2.6873	4.0488	4.5691	4.0488	4.5691
C4	2.3679	1.4928	2.5515		1.5209	1.5209	3.4731	2.8057	2.8057	1.0849	2.2114	2.2329	2.2114	2.2329
C5	2.9014	2.5617	3.8526	1.5209		1.4930	4.6470	4.2871	3.9678	2.2385	1.0840	1.0837	2.2082	2.2252
C6	2.9014	2.5617	3.8526	1.5209	1.4930		4.6470	3.9678	4.2871	2.2385	2.2082	2.2252	1.0840	1.0837
H7	2.5443	2.1463	1.0904	3.4731	4.6470	4.6470		1.7913	1.7913	3.7524	4.6393	5.4483	4.6393	5.4483
H8	3.1088	2.1449	1.0950	2.8057	4.2871	3.9678	1.7913		1.7655	2.6793	4.6914	4.9479	4.1991	4.4738
H9	3.1088	2.1449	1.0950	2.8057	3.9678	4.2871	1.7913	1.7655		2.6793	4.1991	4.4738	4.6914	4.9479
H10	3.3038	2.2122	2.6873	1.0849	2.2385	2.2385	3.7524	2.6793	2.6793		3.0972	2.5137	3.0972	2.5137
H11	2.5863	2.6701	4.0488	2.2114	1.0840	2.2082	4.6393	4.6914	4.1991	3.0972		1.8441	2.4790	3.1100
H12	3.9367	3.4629	4.5691	2.2329	1.0837	2.2252	5.4483	4.9479	4.4738	2.5137	1.8441		3.1100	2.5299
H13	2.5863	2.6701	4.0488	2.2114	2.2082	1.0840	4.6393	4.1991	4.6914	3.0972	2.4790	3.1100		1.8441
H14	3.9367	3.4629	4.5691	2.2329	2.2252	1.0837	5.4483	4.4738	4.9479	2.5137	3.1100	2.5299	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.646	O1	C2	C4	121.213
C2	C3	H7	109.962	C2	C3	H8	109.583
C2	C3	H9	109.583	C2	C4	C5	116.422
C2	C4	C6	116.422	C2	C4	H10	117.352
C3	C2	C4	116.142	C4	C5	C6	60.605
C4	C5	H11	115.161	C4	C5	H12	117.033
C4	C6	C5	60.605	C4	C6	H13	115.161
C4	C6	H14	117.033	C5	C4	C6	58.789
C5	C4	H10	117.443	C5	C6	H13	117.052
C5	C6	H14	118.581	C6	C4	H10	117.443
C6	C5	H11	117.052	C6	C5	H12	118.581
H7	C3	H8	110.112	H7	C3	H9	110.112
H8	C3	H9	107.448	H11	C5	H12	116.570
H13	C6	H14	116.570

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: MP2/6-311G**

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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)