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	hartrees
Energy at 0K	-265.811696
Energy at 298.15K	-265.819963
HF Energy	-265.472954
Nuclear repulsion energy	223.861473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3211	0.16
2	A'	3559	3163	0.75
3	A'	3513	3123	0.63
4	A'	3457	3073	0.96
5	A'	3367	2993	0.02
6	A'	1768	1572	5.93
7	A'	1706	1517	4.73
8	A'	1666	1481	5.72
9	A'	1584	1408	1.82
10	A'	1527	1357	20.72
11	A'	1336	1188	5.03
12	A'	1260	1120	24.87
13	A'	1259	1119	69.84
14	A'	1194	1061	3.73
15	A'	1088	968	12.05
16	A'	1029	915	0.38
17	A'	861	765	0.12
18	A'	789	702	1.05
19	A'	584	519	8.43
20	A'	364	323	0.79
21	A'	209	186	0.99
22	A"	3608	3207	0.01
23	A"	3545	3151	0.68
24	A"	3449	3066	1.81
25	A"	1713	1523	2.56
26	A"	1626	1446	0.07
27	A"	1331	1183	0.00
28	A"	1280	1138	0.05
29	A"	1243	1105	0.25
30	A"	1147	1020	0.87
31	A"	1052	935	2.33
32	A"	915	814	0.72
33	A"	594	528	0.37
34	A"	248	221	0.08
35	A"	148	132	0.01
36	A"	34	31	0.45

Atom	x (Å)	y (Å)	z (Å)
O1	-1.562	-0.593	0.000
C2	-0.312	-0.784	0.000
C3	0.331	-2.213	0.000
C4	0.701	0.393	0.000
C5	0.331	1.677	0.762
C6	0.331	1.677	-0.762
H7	-0.455	-2.986	0.000
H8	0.965	-2.344	-0.894
H9	0.965	-2.344	0.894
H10	1.761	0.101	0.000
H11	-0.645	1.691	1.267
H12	1.131	2.215	1.288
H13	-0.645	1.691	-1.267
H14	1.131	2.215	-1.288

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2643	2.4911	2.4691	3.0527	3.0527	2.6366	3.2017	3.2017	3.3954	2.7683	4.0984	2.7683	4.0984
C2	1.2643		1.5668	1.5535	2.6554	2.6554	2.2071	2.2055	2.2055	2.2548	2.8000	3.5684	2.8000	3.5684
C3	2.4911	1.5668		2.6323	3.9637	3.9637	1.1032	1.1039	1.1039	2.7203	4.2183	4.6798	4.2183	4.6798
C4	2.4691	1.5535	2.6323		1.5380	1.5380	3.5723	2.8916	2.8916	1.0999	2.2584	2.2717	2.2584	2.2717
C5	3.0527	2.6554	3.9637	1.5380		1.5237	4.7904	4.3946	4.0729	2.2607	1.0989	1.0982	2.2513	2.2652
C6	3.0527	2.6554	3.9637	1.5380	1.5237		4.7904	4.0729	4.3946	2.2607	2.2513	2.2652	1.0989	1.0982
H7	2.6366	2.2071	1.1032	3.5723	4.7904	4.7904		1.7972	1.7972	3.8010	4.8495	5.5881	4.8495	5.5881
H8	3.2017	2.2055	1.1039	2.8916	4.3946	4.0729	1.7972		1.7878	2.7223	4.8518	5.0565	4.3601	4.5785
H9	3.2017	2.2055	1.1039	2.8916	4.0729	4.3946	1.7972	1.7878		2.7223	4.3601	4.5785	4.8518	5.0565
H10	3.3954	2.2548	2.7203	1.0999	2.2607	2.2607	3.8010	2.7223	2.7223		3.1502	2.5542	3.1502	2.5542
H11	2.7683	2.8000	4.2183	2.2584	1.0989	2.2513	4.8495	4.8518	4.3601	3.1502		1.8517	2.5338	3.1554
H12	4.0984	3.5684	4.6798	2.2717	1.0982	2.2652	5.5881	5.0565	4.5785	2.5542	1.8517		3.1554	2.5762
H13	2.7683	2.8000	4.2183	2.2584	2.2513	1.0989	4.8495	4.3601	4.8518	3.1502	2.5338	3.1554		1.8517
H14	4.0984	3.5684	4.6798	2.2717	2.2652	1.0982	5.5881	4.5785	5.0565	2.5542	3.1554	2.5762	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.906	O1	C2	C4	122.052
C2	C3	H7	110.304	C2	C3	H8	110.137
C2	C3	H9	110.137	C2	C4	C5	118.391
C2	C4	C6	118.391	C2	C4	H10	115.308
C3	C2	C4	115.042	C4	C5	C6	60.308
C4	C5	H11	116.863	C4	C5	H12	118.065
C4	C6	C5	60.308	C4	C6	H13	116.863
C4	C6	H14	118.065	C5	C4	C6	59.385
C5	C4	H10	116.999	C5	C6	H13	117.363
C5	C6	H14	118.635	C6	C4	H10	116.999
C6	C5	H11	117.363	C6	C5	H12	118.635
H7	C3	H8	109.038	H7	C3	H9	109.038
H8	C3	H9	108.142	H11	C5	H12	114.874
H13	C6	H14	114.874

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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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