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	hartrees
Energy at 0K	-269.918433
Energy at 298.15K	-269.927168
HF Energy	-268.863063
Nuclear repulsion energy	231.906621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3133	0.53
2	A'	3257	3062	4.17
3	A'	3243	3048	4.74
4	A'	3221	3028	4.78
5	A'	3112	2925	1.01
6	A'	1788	1680	78.48
7	A'	1512	1421	11.21
8	A'	1500	1410	14.30
9	A'	1444	1357	111.23
10	A'	1398	1314	9.92
11	A'	1254	1179	1.42
12	A'	1219	1146	77.25
13	A'	1128	1060	12.71
14	A'	1068	1004	10.49
15	A'	995	936	41.10
16	A'	958	900	5.22
17	A'	820	771	2.08
18	A'	773	726	0.28
19	A'	596	560	11.76
20	A'	376	354	3.97
21	A'	246	231	4.01
22	A"	3321	3122	0.40
23	A"	3219	3025	5.39
24	A"	3200	3008	2.75
25	A"	1515	1424	8.79
26	A"	1469	1381	3.88
27	A"	1228	1154	0.17
28	A"	1147	1078	1.74
29	A"	1099	1033	0.98
30	A"	1064	1000	5.00
31	A"	911	856	0.40
32	A"	860	808	4.30
33	A"	615	578	1.00
34	A"	268	252	0.36
35	A"	158	149	0.06
36	A"	68	64	1.65

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.530	0.000
C2	-0.275	-0.747	0.000
C3	0.294	-2.140	0.000
C4	0.708	0.361	0.000
C5	0.294	1.611	0.742
C6	0.294	1.611	-0.742
H7	-0.508	-2.873	0.000
H8	0.925	-2.280	-0.878
H9	0.925	-2.280	0.878
H10	1.755	0.097	0.000
H11	-0.666	1.551	1.233
H12	1.070	2.153	1.260
H13	-0.666	1.551	-1.233
H14	1.070	2.153	-1.260

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2173	2.3901	2.3560	2.8735	2.8735	2.5335	3.0961	3.0961	3.2889	2.5505	3.9059	2.5505	3.9059
C2	1.2173		1.5042	1.4814	2.5368	2.5368	2.1380	2.1357	2.1357	2.1993	2.6376	3.4366	2.6376	3.4366
C3	2.3901	1.5042		2.5345	3.8232	3.8232	1.0861	1.0905	1.0905	2.6720	4.0081	4.5408	4.0081	4.5408
C4	2.3560	1.4814	2.5345		1.5115	1.5115	3.4543	2.7912	2.7912	1.0801	2.1967	2.2206	2.1967	2.2206
C5	2.8735	2.5368	3.8232	1.5115		1.4843	4.6145	4.2614	3.9439	2.2311	1.0798	1.0792	2.1971	2.2145
C6	2.8735	2.5368	3.8232	1.5115	1.4843		4.6145	3.9439	4.2614	2.2311	2.1971	2.2145	1.0798	1.0792
H7	2.5335	2.1380	1.0861	3.4543	4.6145	4.6145		1.7822	1.7822	3.7338	4.5952	5.4163	4.5952	5.4163
H8	3.0961	2.1357	1.0905	2.7912	4.2614	3.9439	1.7822		1.7556	2.6663	4.6547	4.9237	4.1636	4.4519
H9	3.0961	2.1357	1.0905	2.7912	3.9439	4.2614	1.7822	1.7556		2.6663	4.1636	4.4519	4.6547	4.9237
H10	3.2889	2.1993	2.6720	1.0801	2.2311	2.2311	3.7338	2.6663	2.6663		3.0818	2.5068	3.0818	2.5068
H11	2.5505	2.6376	4.0081	2.1967	1.0798	2.1971	4.5952	4.6547	4.1636	3.0818		1.8376	2.4668	3.0970
H12	3.9059	3.4366	4.5408	2.2206	1.0792	2.2145	5.4163	4.9237	4.4519	2.5068	1.8376		3.0970	2.5193
H13	2.5505	2.6376	4.0081	2.1967	2.1971	1.0798	4.5952	4.1636	4.6547	3.0818	2.4668	3.0970		1.8376
H14	3.9059	3.4366	4.5408	2.2206	2.2145	1.0792	5.4163	4.4519	4.9237	2.5068	3.0970	2.5193	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.506	O1	C2	C4	121.313
C2	C3	H7	110.204	C2	C3	H8	109.763
C2	C3	H9	109.763	C2	C4	C5	115.895
C2	C4	C6	115.895	C2	C4	H10	117.462
C3	C2	C4	116.181	C4	C5	C6	60.595
C4	C5	H11	114.912	C4	C5	H12	117.011
C4	C6	C5	60.595	C4	C6	H13	114.912
C4	C6	H14	117.011	C5	C4	C6	58.810
C5	C4	H10	117.869	C5	C6	H13	117.064
C5	C6	H14	118.656	C6	C4	H10	117.869
C6	C5	H11	117.064	C6	C5	H12	118.656
H7	C3	H8	109.928	H7	C3	H9	109.928
H8	C3	H9	107.205	H11	C5	H12	116.667
H13	C6	H14	116.667

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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