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	hartrees
Energy at 0K	-269.768681
Energy at 298.15K	-269.777420
HF Energy	-268.846356
Nuclear repulsion energy	230.320288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3127	8.35
2	A'	3243	3053	10.19
3	A'	3233	3043	9.78
4	A'	3221	3032	10.01
5	A'	3106	2924	4.36
6	A'	1808	1702	97.17
7	A'	1560	1468	10.96
8	A'	1527	1438	9.69
9	A'	1472	1385	87.32
10	A'	1435	1351	4.69
11	A'	1261	1187	10.66
12	A'	1234	1162	77.14
13	A'	1143	1076	8.00
14	A'	1118	1053	10.11
15	A'	1009	950	38.77
16	A'	952	896	11.60
17	A'	829	781	1.20
18	A'	772	727	0.18
19	A'	599	564	13.53
20	A'	377	355	3.86
21	A'	246	232	4.33
22	A"	3310	3116	0.40
23	A"	3217	3028	14.17
24	A"	3181	2995	11.33
25	A"	1535	1445	7.56
26	A"	1512	1423	1.40
27	A"	1251	1178	0.13
28	A"	1171	1102	1.75
29	A"	1140	1073	1.61
30	A"	1083	1020	2.16
31	A"	926	872	0.30
32	A"	864	814	4.78
33	A"	611	575	2.55
34	A"	267	251	0.60
35	A"	143	134	0.01
36	A"	72	68	1.69

Atom	x (Å)	y (Å)	z (Å)
O1	-1.484	-0.549	0.000
C2	-0.276	-0.758	0.000
C3	0.298	-2.159	0.000
C4	0.703	0.372	0.000
C5	0.298	1.628	0.745
C6	0.298	1.628	-0.745
H7	-0.508	-2.887	0.000
H8	0.929	-2.302	-0.880
H9	0.929	-2.302	0.880
H10	1.753	0.106	0.000
H11	-0.661	1.589	1.242
H12	1.076	2.169	1.267
H13	-0.661	1.589	-1.242
H14	1.076	2.169	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2257	2.4015	2.3731	2.9111	2.9111	2.5332	3.1089	3.1089	3.3021	2.6064	3.9428	2.6064	3.9428
C2	1.2257		1.5138	1.4953	2.5656	2.5656	2.1415	2.1466	2.1466	2.2051	2.6836	3.4641	2.6836	3.4641
C3	2.4015	1.5138		2.5627	3.8601	3.8601	1.0870	1.0920	1.0920	2.6914	4.0635	4.5757	4.0635	4.5757
C4	2.3731	1.4953	2.5627		1.5163	1.5163	3.4768	2.8235	2.8235	1.0826	2.2104	2.2299	2.2104	2.2299
C5	2.9111	2.5656	3.8601	1.5163		1.4904	4.6474	4.2995	3.9827	2.2336	1.0810	1.0811	2.2068	2.2235
C6	2.9111	2.5656	3.8601	1.5163	1.4904		4.6474	3.9827	4.2995	2.2336	2.2068	2.2235	1.0810	1.0811
H7	2.5332	2.1415	1.0870	3.4768	4.6474	4.6474		1.7840	1.7840	3.7511	4.6481	5.4477	4.6481	5.4477
H8	3.1089	2.1466	1.0920	2.8235	4.2995	3.9827	1.7840		1.7606	2.6926	4.7085	4.9613	4.2186	4.4894
H9	3.1089	2.1466	1.0920	2.8235	3.9827	4.2995	1.7840	1.7606		2.6926	4.2186	4.4894	4.7085	4.9613
H10	3.3021	2.2051	2.6914	1.0826	2.2336	2.2336	3.7511	2.6926	2.6926		3.0933	2.5134	3.0933	2.5134
H11	2.6064	2.6836	4.0635	2.2104	1.0810	2.2068	4.6481	4.7085	4.2186	3.0933		1.8315	2.4837	3.1058
H12	3.9428	3.4641	4.5757	2.2299	1.0811	2.2235	5.4477	4.9613	4.4894	2.5134	1.8315		3.1058	2.5331
H13	2.6064	2.6836	4.0635	2.2104	2.2068	1.0810	4.6481	4.2186	4.7085	3.0933	2.4837	3.1058		1.8315
H14	3.9428	3.4641	4.5757	2.2299	2.2235	1.0811	5.4477	4.4894	4.9613	2.5134	3.1058	2.5331	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.119	O1	C2	C4	121.100
C2	C3	H7	109.767	C2	C3	H8	109.874
C2	C3	H9	109.874	C2	C4	C5	116.842
C2	C4	C6	116.842	C2	C4	H10	116.700
C3	C2	C4	116.782	C4	C5	C6	60.564
C4	C5	H11	115.638	C4	C5	H12	117.321
C4	C6	C5	60.564	C4	C6	H13	115.638
C4	C6	H14	117.321	C5	C4	C6	58.873
C5	C4	H10	117.543	C5	C6	H13	117.351
C5	C6	H14	118.833	C6	C4	H10	117.543
C6	C5	H11	117.351	C6	C5	H12	118.833
H7	C3	H8	109.923	H7	C3	H9	109.923
H8	C3	H9	107.448	H11	C5	H12	115.798
H13	C6	H14	115.798

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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