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	hartrees
Energy at 0K	-269.763378
Energy at 298.15K	-269.772092
HF Energy	-268.853362
Nuclear repulsion energy	229.460945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3130	4.94
2	A'	3230	3062	7.34
3	A'	3215	3048	8.70
4	A'	3197	3030	7.61
5	A'	3087	2926	3.64
6	A'	1875	1778	117.71
7	A'	1519	1440	19.75
8	A'	1469	1393	12.76
9	A'	1445	1369	95.95
10	A'	1389	1316	7.30
11	A'	1239	1174	2.25
12	A'	1213	1150	79.28
13	A'	1121	1063	10.66
14	A'	1078	1022	7.94
15	A'	990	938	34.82
16	A'	947	897	10.79
17	A'	812	770	1.17
18	A'	763	724	0.23
19	A'	601	570	14.50
20	A'	376	356	3.99
21	A'	244	231	3.78
22	A"	3289	3118	0.49
23	A"	3191	3025	10.25
24	A"	3166	3001	8.29
25	A"	1481	1404	8.66
26	A"	1458	1382	2.71
27	A"	1216	1153	0.28
28	A"	1135	1076	1.81
29	A"	1100	1042	1.37
30	A"	1061	1006	2.63
31	A"	909	861	1.24
32	A"	845	801	4.78
33	A"	608	576	1.36
34	A"	266	252	0.35
35	A"	155	147	0.05
36	A"	68	64	1.56

Atom	x (Å)	y (Å)	z (Å)
O1	-1.479	-0.554	0.000
C2	-0.283	-0.762	0.000
C3	0.297	-2.165	0.000
C4	0.705	0.371	0.000
C5	0.297	1.636	0.751
C6	0.297	1.636	-0.751
H7	-0.513	-2.908	0.000
H8	0.937	-2.305	-0.889
H9	0.937	-2.305	0.889
H10	1.765	0.102	0.000
H11	-0.674	1.593	1.250
H12	1.087	2.182	1.274
H13	-0.674	1.593	-1.250
H14	1.087	2.182	-1.274

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2132	2.3983	2.3712	2.9176	2.9176	2.5449	3.1134	3.1134	3.3091	2.6117	3.9606	2.6117	3.9606
C2	1.2132		1.5189	1.5032	2.5789	2.5789	2.1584	2.1589	2.1589	2.2230	2.6951	3.4879	2.6951	3.4879
C3	2.3983	1.5189		2.5686	3.8749	3.8749	1.0990	1.1041	1.1041	2.7010	4.0787	4.5983	4.0787	4.5983
C4	2.3712	1.5032	2.5686		1.5269	1.5269	3.4975	2.8289	2.8289	1.0932	2.2272	2.2470	2.2272	2.2470
C5	2.9176	2.5789	3.8749	1.5269		1.5020	4.6764	4.3163	3.9949	2.2517	1.0930	1.0929	2.2251	2.2410
C6	2.9176	2.5789	3.8749	1.5269	1.5020		4.6764	3.9949	4.3163	2.2517	2.2251	2.2410	1.0930	1.0929
H7	2.5449	2.1584	1.0990	3.4975	4.6764	4.6764		1.8044	1.8044	3.7748	4.6747	5.4852	4.6747	5.4852
H8	3.1134	2.1589	1.1041	2.8289	4.3163	3.9949	1.8044		1.7781	2.6963	4.7297	4.9832	4.2336	4.5057
H9	3.1134	2.1589	1.1041	2.8289	3.9949	4.3163	1.8044	1.7781		2.6963	4.2336	4.5057	4.7297	4.9832
H10	3.3091	2.2230	2.7010	1.0932	2.2517	2.2517	3.7748	2.6963	2.6963		3.1201	2.5313	3.1201	2.5313
H11	2.6117	2.6951	4.0787	2.2272	1.0930	2.2251	4.6747	4.7297	4.2336	3.1201		1.8566	2.5009	3.1336
H12	3.9606	3.4879	4.5983	2.2470	1.0929	2.2410	5.4852	4.9832	4.5057	2.5313	1.8566		3.1336	2.5481
H13	2.6117	2.6951	4.0787	2.2272	2.2251	1.0930	4.6747	4.2336	4.7297	3.1201	2.5009	3.1336		1.8566
H14	3.9606	3.4879	4.5983	2.2470	2.2410	1.0929	5.4852	4.5057	4.9832	2.5313	3.1336	2.5481	1.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.361	O1	C2	C4	121.232
C2	C3	H7	110.037	C2	C3	H8	109.775
C2	C3	H9	109.775	C2	C4	C5	116.665
C2	C4	C6	116.665	C2	C4	H10	116.902
C3	C2	C4	116.407	C4	C5	C6	60.537
C4	C5	H11	115.451	C4	C5	H12	117.152
C4	C6	C5	60.537	C4	C6	H13	115.451
C4	C6	H14	117.152	C5	C4	C6	58.925
C5	C4	H10	117.537	C5	C6	H13	117.189
C5	C6	H14	118.591	C6	C4	H10	117.537
C6	C5	H11	117.189	C6	C5	H12	118.591
H7	C3	H8	109.976	H7	C3	H9	109.976
H8	C3	H9	107.260	H11	C5	H12	116.271
H13	C6	H14	116.271

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

using model chemistry: MP3/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/cc-pVDZ

States and conformations

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