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	hartrees
Energy at 0K	-270.284279
Energy at 298.15K	-270.292913
HF Energy	-269.984074
Nuclear repulsion energy	230.002479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3127	4.80
2	A'	3214	3056	9.36
3	A'	3201	3044	9.26
4	A'	3186	3029	9.69
5	A'	3074	2924	4.17
6	A'	1752	1666	135.48
7	A'	1522	1447	12.04
8	A'	1492	1419	16.16
9	A'	1438	1368	106.01
10	A'	1405	1336	10.85
11	A'	1239	1178	15.11
12	A'	1211	1151	76.66
13	A'	1124	1069	13.40
14	A'	1082	1029	11.06
15	A'	985	937	49.04
16	A'	929	883	25.07
17	A'	823	782	1.94
18	A'	760	722	0.49
19	A'	593	564	9.74
20	A'	377	358	3.93
21	A'	239	227	4.46
22	A"	3276	3115	0.56
23	A"	3183	3027	13.01
24	A"	3144	2990	8.34
25	A"	1503	1429	10.93
26	A"	1484	1411	2.96
27	A"	1229	1169	0.36
28	A"	1143	1087	2.65
29	A"	1111	1057	2.97
30	A"	1062	1010	2.87
31	A"	889	846	0.13
32	A"	840	799	6.17
33	A"	605	576	1.86
34	A"	259	246	0.40
35	A"	132	125	0.00
36	A"	69	66	2.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.489	-0.562	0.000
C2	-0.277	-0.760	0.000
C3	0.301	-2.157	0.000
C4	0.696	0.369	0.000
C5	0.301	1.637	0.744
C6	0.301	1.637	-0.744
H7	-0.501	-2.892	0.000
H8	0.935	-2.299	-0.880
H9	0.935	-2.299	0.880
H10	1.745	0.100	0.000
H11	-0.659	1.605	1.242
H12	1.090	2.162	1.267
H13	-0.659	1.605	-1.242
H14	1.090	2.162	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2278	2.3976	2.3748	2.9317	2.9317	2.5306	3.1090	3.1090	3.3013	2.6324	3.9598	2.6324	3.9598
C2	1.2278		1.5119	1.4903	2.5755	2.5755	2.1435	2.1475	2.1475	2.1977	2.6988	3.4663	2.6988	3.4663
C3	2.3976	1.5119		2.5563	3.8659	3.8659	1.0880	1.0935	1.0935	2.6791	4.0766	4.5697	4.0766	4.5697
C4	2.3748	1.4903	2.5563		1.5221	1.5221	3.4733	2.8192	2.8192	1.0835	2.2153	2.2311	2.2153	2.2311
C5	2.9317	2.5755	3.8659	1.5221		1.4886	4.6589	4.3044	3.9885	2.2361	1.0825	1.0824	2.2068	2.2237
C6	2.9317	2.5755	3.8659	1.5221	1.4886		4.6589	3.9885	4.3044	2.2361	2.2068	2.2237	1.0825	1.0824
H7	2.5306	2.1435	1.0880	3.4733	4.6589	4.6589		1.7853	1.7853	3.7411	4.6682	5.4480	4.6682	5.4480
H8	3.1090	2.1475	1.0935	2.8192	4.3044	3.9885	1.7853		1.7596	2.6804	4.7208	4.9533	4.2326	4.4806
H9	3.1090	2.1475	1.0935	2.8192	3.9885	4.3044	1.7853	1.7596		2.6804	4.2326	4.4806	4.7208	4.9533
H10	3.3013	2.1977	2.6791	1.0835	2.2361	2.2361	3.7411	2.6804	2.6804		3.0968	2.5077	3.0968	2.5077
H11	2.6324	2.6988	4.0766	2.2153	1.0825	2.2068	4.6682	4.7208	4.2326	3.0968		1.8360	2.4845	3.1094
H12	3.9598	3.4663	4.5697	2.2311	1.0824	2.2237	5.4480	4.9533	4.4806	2.5077	1.8360		3.1094	2.5347
H13	2.6324	2.6988	4.0766	2.2153	2.2068	1.0825	4.6682	4.2326	4.7208	3.0968	2.4845	3.1094		1.8360
H14	3.9598	3.4663	4.5697	2.2311	2.2237	1.0824	5.4480	4.4806	4.9533	2.5077	3.1094	2.5347	1.8360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.773	O1	C2	C4	121.486
C2	C3	H7	109.995	C2	C3	H8	109.983
C2	C3	H9	109.983	C2	C4	C5	117.507
C2	C4	C6	117.507	C2	C4	H10	116.385
C3	C2	C4	116.741	C4	C5	C6	60.726
C4	C5	H11	115.504	C4	C5	H12	116.872
C4	C6	C5	60.726	C4	C6	H13	115.504
C4	C6	H14	116.872	C5	C4	C6	58.548
C5	C4	H10	117.235	C5	C6	H13	117.386
C5	C6	H14	118.895	C6	C4	H10	117.235
C6	C5	H11	117.386	C6	C5	H12	118.895
H7	C3	H8	109.845	H7	C3	H9	109.845
H8	C3	H9	107.144	H11	C5	H12	116.002
H13	C6	H14	116.002

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

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

States and conformations

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