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	hartrees
Energy at 0K	-267.897383
Energy at 298.15K	-267.906139
HF Energy	-267.322032
Nuclear repulsion energy	228.572592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3148	3.59
2	A'	3250	3091	3.51
3	A'	3204	3048	4.76
4	A'	3190	3035	9.86
5	A'	3083	2933	2.08
6	A'	1664	1583	17.89
7	A'	1563	1487	7.67
8	A'	1547	1471	12.30
9	A'	1461	1390	21.78
10	A'	1418	1349	69.81
11	A'	1218	1159	102.31
12	A'	1198	1139	6.14
13	A'	1145	1089	8.91
14	A'	1126	1071	7.18
15	A'	994	946	47.21
16	A'	885	842	18.47
17	A'	843	802	3.13
18	A'	762	724	0.42
19	A'	588	559	6.27
20	A'	384	365	4.73
21	A'	254	241	4.50
22	A"	3294	3133	0.42
23	A"	3200	3044	7.59
24	A"	3150	2997	6.99
25	A"	1580	1503	11.09
26	A"	1536	1461	5.35
27	A"	1261	1200	0.01
28	A"	1187	1129	3.94
29	A"	1174	1117	2.81
30	A"	1115	1061	4.67
31	A"	933	887	1.71
32	A"	813	773	4.49
33	A"	642	611	0.74
34	A"	271	257	0.08
35	A"	157	150	0.19
36	A"	66	63	1.91

Atom	x (Å)	y (Å)	z (Å)
O1	-1.341	-0.848	0.000
C2	-0.087	-0.795	0.000
C3	0.790	-2.046	0.000
C4	0.631	0.515	0.000
C5	-0.087	1.651	0.757
C6	-0.087	1.651	-0.757
H7	0.148	-2.930	0.000
H8	1.433	-2.053	-0.888
H9	1.433	-2.053	0.888
H10	1.714	0.492	0.000
H11	-1.009	1.357	1.246
H12	0.528	2.376	1.276
H13	-1.009	1.357	-1.246
H14	0.528	2.376	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2554	2.4451	2.3977	2.8966	2.8966	2.5596	3.1524	3.1524	3.3355	2.5540	3.9386	2.5540	3.9386
C2	1.2554		1.5276	1.4946	2.5609	2.5609	2.1473	2.1634	2.1634	2.2132	2.6522	3.4733	2.6522	3.4733
C3	2.4451	1.5276		2.5664	3.8745	3.8745	1.0925	1.0965	1.0965	2.7007	4.0458	4.6101	4.0458	4.6101
C4	2.3977	1.4946	2.5664		1.5425	1.5425	3.4789	2.8332	2.8332	1.0824	2.2248	2.2587	2.2248	2.2587
C5	2.8966	2.5609	3.8745	1.5425		1.5145	4.6489	4.3286	4.0058	2.2714	1.0837	1.0828	2.2242	2.2448
C6	2.8966	2.5609	3.8745	1.5425	1.5145		4.6489	4.0058	4.3286	2.2714	2.2242	2.2448	1.0837	1.0828
H7	2.5596	2.1473	1.0925	3.4789	4.6489	4.6489		1.7916	1.7916	3.7628	4.6114	5.4703	4.6114	5.4703
H8	3.1524	2.1634	1.0965	2.8332	4.3286	4.0058	1.7916		1.7762	2.7097	4.7055	5.0119	4.2092	4.5370
H9	3.1524	2.1634	1.0965	2.8332	4.0058	4.3286	1.7916	1.7762		2.7097	4.2092	4.5370	4.7055	5.0119
H10	3.3355	2.2132	2.7007	1.0824	2.2714	2.2714	3.7628	2.7097	2.7097		3.1162	2.5664	3.1162	2.5664
H11	2.5540	2.6522	4.0458	2.2248	1.0837	2.2242	4.6114	4.7055	4.2092	3.1162		1.8436	2.4911	3.1238
H12	3.9386	3.4733	4.6101	2.2587	1.0828	2.2448	5.4703	5.0119	4.5370	2.5664	1.8436		3.1238	2.5530
H13	2.5540	2.6522	4.0458	2.2248	2.2242	1.0837	4.6114	4.2092	4.7055	3.1162	2.4911	3.1238		1.8436
H14	3.9386	3.4733	4.6101	2.2587	2.2448	1.0828	5.4703	4.5370	5.0119	2.5664	3.1238	2.5530	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.646	O1	C2	C4	121.113
C2	C3	H7	108.946	C2	C3	H8	109.979
C2	C3	H9	109.979	C2	C4	C5	114.952
C2	C4	C6	114.952	C2	C4	H10	117.475
C3	C2	C4	116.241	C4	C5	C6	60.599
C4	C5	H11	114.680	C4	C5	H12	117.643
C4	C6	C5	60.599	C4	C6	H13	114.680
C4	C6	H14	117.643	C5	C4	C6	58.802
C5	C4	H10	118.793	C5	C6	H13	116.782
C5	C6	H14	118.653	C6	C4	H10	118.793
C6	C5	H11	116.782	C6	C5	H12	118.653
H7	C3	H8	109.870	H7	C3	H9	109.870
H8	C3	H9	108.189	H11	C5	H12	116.627
H13	C6	H14	116.627

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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