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	hartrees
Energy at 0K	-269.777655
Energy at 298.15K	-269.786379
HF Energy	-268.853607
Nuclear repulsion energy	229.655803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3111	4.76
2	A'	3236	3043	7.23
3	A'	3221	3029	8.52
4	A'	3203	3011	7.51
5	A'	3092	2908	3.55
6	A'	1878	1766	117.83
7	A'	1521	1430	20.00
8	A'	1472	1384	12.84
9	A'	1447	1361	96.82
10	A'	1391	1308	7.42
11	A'	1241	1167	2.05
12	A'	1215	1143	78.84
13	A'	1123	1056	10.75
14	A'	1079	1015	7.97
15	A'	992	932	34.74
16	A'	949	892	10.59
17	A'	813	765	1.17
18	A'	765	719	0.23
19	A'	602	566	14.54
20	A'	376	354	3.99
21	A'	244	230	3.79
22	A"	3295	3099	0.49
23	A"	3197	3006	10.06
24	A"	3173	2983	8.09
25	A"	1483	1395	8.74
26	A"	1460	1373	2.80
27	A"	1217	1144	0.28
28	A"	1137	1069	1.82
29	A"	1101	1035	1.38
30	A"	1062	999	2.69
31	A"	911	856	1.28
32	A"	846	796	4.76
33	A"	609	573	1.35
34	A"	267	251	0.35
35	A"	155	146	0.06
36	A"	68	64	1.56

Atom	x (Å)	y (Å)	z (Å)
O1	-1.478	-0.553	0.000
C2	-0.283	-0.761	0.000
C3	0.297	-2.163	0.000
C4	0.705	0.370	0.000
C5	0.297	1.634	0.750
C6	0.297	1.634	-0.750
H7	-0.512	-2.905	0.000
H8	0.936	-2.303	-0.888
H9	0.936	-2.303	0.888
H10	1.763	0.102	0.000
H11	-0.673	1.592	1.249
H12	1.085	2.180	1.273
H13	-0.673	1.592	-1.249
H14	1.085	2.180	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2128	2.3966	2.3696	2.9149	2.9149	2.5431	3.1111	3.1111	3.3067	2.6089	3.9571	2.6089	3.9571
C2	1.2128		1.5175	1.5017	2.5763	2.5763	2.1567	2.1570	2.1570	2.2209	2.6922	3.4846	2.6922	3.4846
C3	2.3966	1.5175		2.5662	3.8711	3.8711	1.0980	1.1031	1.1031	2.6985	4.0746	4.5941	4.0746	4.5941
C4	2.3696	1.5017	2.5662		1.5255	1.5255	3.4944	2.8264	2.8264	1.0923	2.2253	2.2451	2.2253	2.2451
C5	2.9149	2.5763	3.8711	1.5255		1.5008	4.6720	4.3123	3.9912	2.2499	1.0921	1.0920	2.2233	2.2391
C6	2.9149	2.5763	3.8711	1.5255	1.5008		4.6720	3.9912	4.3123	2.2499	2.2233	2.2391	1.0921	1.0920
H7	2.5431	2.1567	1.0980	3.4944	4.6720	4.6720		1.8026	1.8026	3.7713	4.6702	5.4804	4.6702	5.4804
H8	3.1111	2.1570	1.1031	2.8264	4.3123	3.9912	1.8026		1.7763	2.6938	4.7252	4.9789	4.2295	4.5019
H9	3.1111	2.1570	1.1031	2.8264	3.9912	4.3123	1.8026	1.7763		2.6938	4.2295	4.5019	4.7252	4.9789
H10	3.3067	2.2209	2.6985	1.0923	2.2499	2.2499	3.7713	2.6938	2.6938		3.1175	2.5295	3.1175	2.5295
H11	2.6089	2.6922	4.0746	2.2253	1.0921	2.2233	4.6702	4.7252	4.2295	3.1175		1.8548	2.4990	3.1310
H12	3.9571	3.4846	4.5941	2.2451	1.0920	2.2391	5.4804	4.9789	4.5019	2.5295	1.8548		3.1310	2.5460
H13	2.6089	2.6922	4.0746	2.2253	2.2233	1.0921	4.6702	4.2295	4.7252	3.1175	2.4990	3.1310		1.8548
H14	3.9571	3.4846	4.5941	2.2451	2.2391	1.0920	5.4804	4.5019	4.9789	2.5295	3.1310	2.5460	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.354	O1	C2	C4	121.239
C2	C3	H7	110.057	C2	C3	H8	109.782
C2	C3	H9	109.782	C2	C4	C5	116.643
C2	C4	C6	116.643	C2	C4	H10	116.900
C3	C2	C4	116.407	C4	C5	C6	60.535
C4	C5	H11	115.456	C4	C5	H12	117.159
C4	C6	C5	60.535	C4	C6	H13	115.456
C4	C6	H14	117.159	C5	C4	C6	58.929
C5	C4	H10	117.559	C5	C6	H13	117.196
C5	C6	H14	118.594	C6	C4	H10	117.559
C6	C5	H11	117.196	C6	C5	H12	118.594
H7	C3	H8	109.965	H7	C3	H9	109.965
H8	C3	H9	107.245	H11	C5	H12	116.258
H13	C6	H14	116.258

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

using model chemistry: MP3=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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