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	hartrees
Energy at 0K	-269.868018
Energy at 298.15K	-269.876714
HF Energy	-268.862686
Nuclear repulsion energy	231.174274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3139	0.66
2	A'	3249	3069	4.21
3	A'	3234	3054	4.85
4	A'	3211	3033	4.80
5	A'	3102	2930	1.13
6	A'	1779	1680	77.68
7	A'	1503	1420	9.62
8	A'	1491	1408	13.33
9	A'	1433	1354	109.40
10	A'	1391	1313	8.61
11	A'	1243	1174	1.82
12	A'	1209	1142	80.04
13	A'	1119	1057	12.45
14	A'	1069	1010	10.56
15	A'	986	931	41.75
16	A'	948	895	5.77
17	A'	814	769	2.12
18	A'	766	723	0.29
19	A'	592	559	11.54
20	A'	372	352	3.91
21	A'	244	230	3.93
22	A"	3312	3128	0.41
23	A"	3209	3031	5.56
24	A"	3189	3012	3.04
25	A"	1502	1418	8.59
26	A"	1464	1382	3.64
27	A"	1222	1155	0.17
28	A"	1140	1077	1.74
29	A"	1098	1037	1.35
30	A"	1056	998	4.43
31	A"	899	849	0.25
32	A"	853	806	4.36
33	A"	605	572	1.01
34	A"	266	251	0.35
35	A"	153	144	0.05
36	A"	73	69	1.67

Atom	x (Å)	y (Å)	z (Å)
O1	-1.475	-0.532	0.000
C2	-0.275	-0.751	0.000
C3	0.293	-2.149	0.000
C4	0.712	0.362	0.000
C5	0.293	1.617	0.744
C6	0.293	1.617	-0.744
H7	-0.513	-2.880	0.000
H8	0.927	-2.292	-0.879
H9	0.927	-2.292	0.879
H10	1.762	0.102	0.000
H11	-0.668	1.556	1.237
H12	1.069	2.163	1.263
H13	-0.668	1.556	-1.237
H14	1.069	2.163	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2200	2.3966	2.3630	2.8813	2.8813	2.5380	3.1046	3.1046	3.2985	2.5574	3.9156	2.5574	3.9156
C2	1.2200		1.5099	1.4874	2.5462	2.5462	2.1431	2.1429	2.1429	2.2078	2.6461	3.4480	2.6461	3.4480
C3	2.3966	1.5099		2.5464	3.8394	3.8394	1.0880	1.0926	1.0926	2.6875	4.0225	4.5596	4.0225	4.5596
C4	2.3630	1.4874	2.5464		1.5177	1.5177	3.4662	2.8042	2.8042	1.0818	2.2036	2.2279	2.2036	2.2279
C5	2.8813	2.5462	3.8394	1.5177		1.4883	4.6295	4.2797	3.9623	2.2376	1.0817	1.0811	2.2024	2.2200
C6	2.8813	2.5462	3.8394	1.5177	1.4883		4.6295	3.9623	4.2797	2.2376	2.2024	2.2200	1.0817	1.0811
H7	2.5380	2.1431	1.0880	3.4662	4.6295	4.6295		1.7860	1.7860	3.7502	4.6079	5.4341	4.6079	5.4341
H8	3.1046	2.1429	1.0926	2.8042	4.2797	3.9623	1.7860		1.7580	2.6829	4.6713	4.9447	4.1801	4.4732
H9	3.1046	2.1429	1.0926	2.8042	3.9623	4.2797	1.7860	1.7580		2.6829	4.1801	4.4732	4.6713	4.9447
H10	3.2985	2.2078	2.6875	1.0818	2.2376	2.2376	3.7502	2.6829	2.6829		3.0896	2.5144	3.0896	2.5144
H11	2.5574	2.6461	4.0225	2.2036	1.0817	2.2024	4.6079	4.6713	4.1801	3.0896		1.8403	2.4731	3.1039
H12	3.9156	3.4480	4.5596	2.2279	1.0811	2.2200	5.4341	4.9447	4.4732	2.5144	1.8403		3.1039	2.5262
H13	2.5574	2.6461	4.0225	2.2036	2.2024	1.0817	4.6079	4.1801	4.6713	3.0896	2.4731	3.1039		1.8403
H14	3.9156	3.4480	4.5596	2.2279	2.2200	1.0811	5.4341	4.4732	4.9447	2.5144	3.1039	2.5262	1.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.426	O1	C2	C4	121.250
C2	C3	H7	110.103	C2	C3	H8	109.813
C2	C3	H9	109.813	C2	C4	C5	115.833
C2	C4	C6	115.833	C2	C4	H10	117.609
C3	C2	C4	116.324	C4	C5	C6	60.639
C4	C5	H11	114.903	C4	C5	H12	117.034
C4	C6	C5	60.639	C4	C6	H13	114.903
C4	C6	H14	117.034	C5	C4	C6	58.722
C5	C4	H10	117.834	C5	C6	H13	117.079
C5	C6	H14	118.687	C6	C4	H10	117.834
C6	C5	H11	117.079	C6	C5	H12	118.687
H7	C3	H8	109.975	H7	C3	H9	109.975
H8	C3	H9	107.113	H11	C5	H12	116.613
H13	C6	H14	116.613

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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