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	hartrees
Energy at 0K	-269.932354
Energy at 298.15K	-269.941104
HF Energy	-268.898932
Nuclear repulsion energy	230.720820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3132	3.63
2	A'	3228	3062	6.23
3	A'	3210	3045	8.54
4	A'	3191	3027	6.34
5	A'	3081	2923	2.84
6	A'	1775	1684	83.50
7	A'	1518	1440	11.82
8	A'	1485	1408	12.40
9	A'	1440	1366	112.67
10	A'	1390	1319	12.55
11	A'	1248	1184	3.44
12	A'	1211	1149	80.19
13	A'	1127	1069	10.84
14	A'	1087	1031	10.19
15	A'	988	937	46.05
16	A'	945	897	9.98
17	A'	827	785	1.97
18	A'	768	729	0.55
19	A'	597	566	11.53
20	A'	377	358	3.68
21	A'	247	234	3.65
22	A"	3289	3120	0.45
23	A"	3188	3024	8.92
24	A"	3165	3002	7.06
25	A"	1498	1421	10.19
26	A"	1475	1399	4.53
27	A"	1230	1167	0.32
28	A"	1146	1087	2.80
29	A"	1108	1051	2.19
30	A"	1059	1004	2.47
31	A"	902	856	0.06
32	A"	859	815	6.02
33	A"	607	576	1.25
34	A"	268	254	0.28
35	A"	152	144	0.07
36	A"	77	73	1.59

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.540	0.000
C2	-0.280	-0.755	0.000
C3	0.298	-2.152	0.000
C4	0.705	0.364	0.000
C5	0.298	1.622	0.745
C6	0.298	1.622	-0.745
H7	-0.506	-2.888	0.000
H8	0.931	-2.287	-0.882
H9	0.931	-2.287	0.882
H10	1.757	0.100	0.000
H11	-0.666	1.574	1.238
H12	1.080	2.163	1.264
H13	-0.666	1.574	-1.238
H14	1.080	2.163	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2199	2.4003	2.3657	2.8977	2.8977	2.5420	3.1063	3.1063	3.3010	2.5827	3.9328	2.5827	3.9328
C2	1.2199		1.5114	1.4909	2.5578	2.5578	2.1444	2.1429	2.1429	2.2098	2.6665	3.4591	2.6665	3.4591
C3	2.4003	1.5114		2.5481	3.8469	3.8469	1.0899	1.0945	1.0945	2.6836	4.0432	4.5637	4.0432	4.5637
C4	2.3657	1.4909	2.5481		1.5186	1.5186	3.4696	2.8024	2.8024	1.0844	2.2091	2.2308	2.2091	2.2308
C5	2.8977	2.5578	3.8469	1.5186		1.4910	4.6414	4.2815	3.9624	2.2364	1.0837	1.0833	2.2062	2.2232
C6	2.8977	2.5578	3.8469	1.5186	1.4910		4.6414	3.9624	4.2815	2.2364	2.2062	2.2232	1.0837	1.0833
H7	2.5420	2.1444	1.0899	3.4696	4.6414	4.6414		1.7905	1.7905	3.7485	4.6337	5.4429	4.6337	5.4429
H8	3.1063	2.1429	1.0945	2.8024	4.2815	3.9624	1.7905		1.7644	2.6755	4.6859	4.9425	4.1938	4.4686
H9	3.1063	2.1429	1.0945	2.8024	3.9624	4.2815	1.7905	1.7644		2.6755	4.1938	4.4686	4.6859	4.9425
H10	3.3010	2.2098	2.6836	1.0844	2.2364	2.2364	3.7485	2.6755	2.6755		3.0949	2.5120	3.0949	2.5120
H11	2.5827	2.6665	4.0432	2.2091	1.0837	2.2062	4.6337	4.6859	4.1938	3.0949		1.8431	2.4770	3.1078
H12	3.9328	3.4591	4.5637	2.2308	1.0833	2.2232	5.4429	4.9425	4.4686	2.5120	1.8431		3.1078	2.5279
H13	2.5827	2.6665	4.0432	2.2091	2.2062	1.0837	4.6337	4.1938	4.6859	3.0949	2.4770	3.1078		1.8431
H14	3.9328	3.4591	4.5637	2.2308	2.2232	1.0833	5.4429	4.4686	4.9425	2.5120	3.1078	2.5279	1.8431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.638	O1	C2	C4	121.222
C2	C3	H7	109.992	C2	C3	H8	109.596
C2	C3	H9	109.596	C2	C4	C5	116.406
C2	C4	C6	116.406	C2	C4	H10	117.327
C3	C2	C4	116.141	C4	C5	C6	60.599
C4	C5	H11	115.172	C4	C5	H12	117.059
C4	C6	C5	60.599	C4	C6	H13	115.172
C4	C6	H14	117.059	C5	C4	C6	58.802
C5	C4	H10	117.475	C5	C6	H13	117.061
C5	C6	H14	118.591	C6	C4	H10	117.475
C6	C5	H11	117.061	C6	C5	H12	118.591
H7	C3	H8	110.100	H7	C3	H9	110.100
H8	C3	H9	107.415	H11	C5	H12	116.540
H13	C6	H14	116.540

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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