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	hartrees
Energy at 0K	-269.713717
Energy at 298.15K	-269.722485
HF Energy	-268.833401
Nuclear repulsion energy	230.716993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3105	5.51
2	A'	3235	3036	7.82
3	A'	3226	3027	7.02
4	A'	3214	3016	7.75
5	A'	3103	2911	2.35
6	A'	1879	1763	107.35
7	A'	1562	1466	12.85
8	A'	1530	1436	11.41
9	A'	1481	1390	107.85
10	A'	1441	1352	7.94
11	A'	1269	1191	8.38
12	A'	1246	1169	75.65
13	A'	1151	1080	12.82
14	A'	1118	1049	10.64
15	A'	1017	955	33.64
16	A'	964	904	14.68
17	A'	838	786	1.26
18	A'	782	733	0.09
19	A'	610	573	14.74
20	A'	383	359	4.09
21	A'	250	235	4.51
22	A"	3298	3094	0.50
23	A"	3210	3012	10.40
24	A"	3173	2977	7.49
25	A"	1534	1439	10.60
26	A"	1513	1420	3.44
27	A"	1252	1174	0.19
28	A"	1169	1097	2.45
29	A"	1137	1067	2.05
30	A"	1094	1026	3.92
31	A"	935	877	0.36
32	A"	873	819	5.56
33	A"	620	581	2.00
34	A"	271	254	0.46
35	A"	146	137	0.02
36	A"	71	67	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.475	-0.550	0.000
C2	-0.275	-0.757	0.000
C3	0.296	-2.155	0.000
C4	0.701	0.371	0.000
C5	0.296	1.626	0.744
C6	0.296	1.626	-0.744
H7	-0.516	-2.883	0.000
H8	0.928	-2.302	-0.882
H9	0.928	-2.302	0.882
H10	1.753	0.105	0.000
H11	-0.665	1.588	1.244
H12	1.076	2.169	1.268
H13	-0.665	1.588	-1.244
H14	1.076	2.169	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2172	2.3894	2.3624	2.9031	2.9031	2.5215	3.1016	3.1016	3.2937	2.6029	3.9378	2.6029	3.9378
C2	1.2172		1.5101	1.4915	2.5614	2.5614	2.1392	2.1480	2.1480	2.2037	2.6829	3.4629	2.6829	3.4629
C3	2.3894	1.5101		2.5582	3.8539	3.8539	1.0903	1.0954	1.0954	2.6887	4.0595	4.5726	4.0595	4.5726
C4	2.3624	1.4915	2.5582		1.5145	1.5145	3.4737	2.8242	2.8242	1.0859	2.2124	2.2316	2.2124	2.2316
C5	2.9031	2.5614	3.8539	1.5145		1.4888	4.6416	4.2988	3.9815	2.2346	1.0844	1.0846	2.2094	2.2255
C6	2.9031	2.5614	3.8539	1.5145	1.4888		4.6416	3.9815	4.2988	2.2346	2.2094	2.2255	1.0844	1.0846
H7	2.5215	2.1392	1.0903	3.4737	4.6416	4.6416		1.7891	1.7891	3.7513	4.6426	5.4457	4.6426	5.4457
H8	3.1016	2.1480	1.0954	2.8242	4.2988	3.9815	1.7891		1.7648	2.6929	4.7109	4.9632	4.2190	4.4896
H9	3.1016	2.1480	1.0954	2.8242	3.9815	4.2988	1.7891	1.7648		2.6929	4.2190	4.4896	4.7109	4.9632
H10	3.2937	2.2037	2.6887	1.0859	2.2346	2.2346	3.7513	2.6929	2.6929		3.0980	2.5154	3.0980	2.5154
H11	2.6029	2.6829	4.0595	2.2124	1.0844	2.2094	4.6426	4.7109	4.2190	3.0980		1.8357	2.4889	3.1118
H12	3.9378	3.4629	4.5726	2.2316	1.0846	2.2255	5.4457	4.9632	4.4896	2.5154	1.8357		3.1118	2.5366
H13	2.6029	2.6829	4.0595	2.2124	2.2094	1.0844	4.6426	4.2190	4.7109	3.0980	2.4889	3.1118		1.8357
H14	3.9378	3.4629	4.5726	2.2316	2.2255	1.0846	5.4457	4.4896	4.9632	2.5154	3.1118	2.5366	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.990	O1	C2	C4	121.088
C2	C3	H7	109.650	C2	C3	H8	110.038
C2	C3	H9	110.038	C2	C4	C5	116.883
C2	C4	C6	116.883	C2	C4	H10	116.650
C3	C2	C4	116.922	C4	C5	C6	60.560
C4	C5	H11	115.712	C4	C5	H12	117.361
C4	C6	C5	60.560	C4	C6	H13	115.712
C4	C6	H14	117.361	C5	C4	C6	58.879
C5	C4	H10	117.542	C5	C6	H13	117.463
C5	C6	H14	118.885	C6	C4	H10	117.542
C6	C5	H11	117.463	C6	C5	H12	118.885
H7	C3	H8	109.880	H7	C3	H9	109.880
H8	C3	H9	107.324	H11	C5	H12	115.629
H13	C6	H14	115.629

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

using model chemistry: MP3=FULL/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=FULL/6-31G*

States and conformations

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