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	hartrees
Energy at 0K	-269.687071
Energy at 298.15K	-269.695828
HF Energy	-268.833255
Nuclear repulsion energy	230.491367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3105	5.65
2	A'	3234	3035	7.96
3	A'	3225	3027	7.08
4	A'	3213	3016	7.81
5	A'	3102	2911	2.40
6	A'	1875	1760	107.08
7	A'	1561	1465	12.60
8	A'	1530	1436	11.42
9	A'	1479	1389	107.18
10	A'	1440	1351	7.59
11	A'	1268	1190	8.53
12	A'	1244	1168	76.15
13	A'	1149	1079	12.62
14	A'	1117	1048	10.63
15	A'	1016	954	33.68
16	A'	962	903	14.80
17	A'	837	785	1.24
18	A'	780	732	0.09
19	A'	609	572	14.81
20	A'	382	359	4.07
21	A'	250	234	4.51
22	A"	3297	3094	0.50
23	A"	3209	3012	10.51
24	A"	3172	2977	7.62
25	A"	1533	1439	10.52
26	A"	1512	1419	3.29
27	A"	1251	1174	0.18
28	A"	1168	1096	2.45
29	A"	1135	1065	2.02
30	A"	1092	1025	3.81
31	A"	933	876	0.34
32	A"	871	818	5.55
33	A"	617	579	2.01
34	A"	270	253	0.46
35	A"	145	136	0.02
36	A"	71	67	1.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.476	-0.551	0.000
C2	-0.275	-0.758	0.000
C3	0.296	-2.158	0.000
C4	0.701	0.372	0.000
C5	0.296	1.629	0.745
C6	0.296	1.629	-0.745
H7	-0.516	-2.885	0.000
H8	0.929	-2.305	-0.883
H9	0.929	-2.305	0.883
H10	1.754	0.106	0.000
H11	-0.665	1.590	1.245
H12	1.077	2.170	1.269
H13	-0.665	1.590	-1.245
H14	1.077	2.170	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2182	2.3918	2.3643	2.9066	2.9066	2.5232	3.1039	3.1039	3.2960	2.6065	3.9413	2.6065	3.9413
C2	1.2182		1.5117	1.4932	2.5650	2.5650	2.1404	2.1495	2.1495	2.2057	2.6866	3.4663	2.6866	3.4663
C3	2.3918	1.5117		2.5615	3.8590	3.8590	1.0906	1.0957	1.0957	2.6923	4.0648	4.5773	4.0648	4.5773
C4	2.3643	1.4932	2.5615		1.5163	1.5163	3.4767	2.8274	2.8274	1.0862	2.2141	2.2333	2.2141	2.2333
C5	2.9066	2.5650	3.8590	1.5163		1.4903	4.6464	4.3037	3.9863	2.2359	1.0847	1.0849	2.2109	2.2272
C6	2.9066	2.5650	3.8590	1.5163	1.4903		4.6464	3.9863	4.3037	2.2359	2.2109	2.2272	1.0847	1.0849
H7	2.5232	2.1404	1.0906	3.4767	4.6464	4.6464		1.7898	1.7898	3.7550	4.6476	5.4502	4.6476	5.4502
H8	3.1039	2.1495	1.0957	2.8274	4.3037	3.9863	1.7898		1.7656	2.6966	4.7159	4.9679	4.2240	4.4942
H9	3.1039	2.1495	1.0957	2.8274	3.9863	4.3037	1.7898	1.7656		2.6966	4.2240	4.4942	4.7159	4.9679
H10	3.2960	2.2057	2.6923	1.0862	2.2359	2.2359	3.7550	2.6966	2.6966		3.0996	2.5163	3.0996	2.5163
H11	2.6065	2.6866	4.0648	2.2141	1.0847	2.2109	4.6476	4.7159	4.2240	3.0996		1.8363	2.4905	3.1136
H12	3.9413	3.4663	4.5773	2.2333	1.0849	2.2272	5.4502	4.9679	4.4942	2.5163	1.8363		3.1136	2.5387
H13	2.6065	2.6866	4.0648	2.2141	2.2109	1.0847	4.6476	4.2240	4.7159	3.0996	2.4905	3.1136		1.8363
H14	3.9413	3.4663	4.5773	2.2333	2.2272	1.0849	5.4502	4.4942	4.9679	2.5163	3.1136	2.5387	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.996	O1	C2	C4	121.052
C2	C3	H7	109.609	C2	C3	H8	110.024
C2	C3	H9	110.024	C2	C4	C5	116.929
C2	C4	C6	116.929	C2	C4	H10	116.665
C3	C2	C4	116.952	C4	C5	C6	60.564
C4	C5	H11	115.705	C4	C5	H12	117.350
C4	C6	C5	60.564	C4	C6	H13	115.705
C4	C6	H14	117.350	C5	C4	C6	58.872
C5	C4	H10	117.486	C5	C6	H13	117.453
C5	C6	H14	118.890	C6	C4	H10	117.486
C6	C5	H11	117.453	C6	C5	H12	118.890
H7	C3	H8	109.900	H7	C3	H9	109.900
H8	C3	H9	107.355	H11	C5	H12	115.641
H13	C6	H14	115.641

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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