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	hartrees
Energy at 0K	-269.907536
Energy at 298.15K	-269.916226
HF Energy	-268.897455
Nuclear repulsion energy	229.421416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3257	3158
2	A'	3181	3084
3	A'	3160	3065
4	A'	3152	3056
5	A'	3039	2947
6	A'	1727	1675
7	A'	1509	1463
8	A'	1478	1433
9	A'	1423	1380
10	A'	1386	1344
11	A'	1229	1192
12	A'	1195	1159
13	A'	1116	1082
14	A'	1085	1052
15	A'	975	945
16	A'	923	895
17	A'	817	793
18	A'	753	730
19	A'	585	567
20	A'	371	359
21	A'	240	233
22	A"	3244	3146
23	A"	3148	3053
24	A"	3114	3019
25	A"	1491	1446
26	A"	1469	1425
27	A"	1223	1186
28	A"	1140	1105
29	A"	1103	1069
30	A"	1050	1018
31	A"	892	865
32	A"	844	818
33	A"	597	579
34	A"	264	256
35	A"	156	151
36	A"	79	76

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.546	0.000
C2	-0.283	-0.760	0.000
C3	0.300	-2.165	0.000
C4	0.708	0.367	0.000
C5	0.300	1.633	0.750
C6	0.300	1.633	-0.750
H7	-0.507	-2.903	0.000
H8	0.936	-2.300	-0.886
H9	0.936	-2.300	0.886
H10	1.763	0.101	0.000
H11	-0.667	1.589	1.244
H12	1.086	2.174	1.271
H13	-0.667	1.589	-1.244
H14	1.086	2.174	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2257	2.4138	2.3801	2.9181	2.9181	2.5542	3.1217	3.1217	3.3165	2.6044	3.9558	2.6044	3.9558
C2	1.2257		1.5212	1.5011	2.5748	2.5748	2.1549	2.1543	2.1543	2.2197	2.6857	3.4784	2.6857	3.4784
C3	2.4138	1.5212		2.5651	3.8714	3.8714	1.0937	1.0984	1.0984	2.6969	4.0712	4.5895	4.0712	4.5895
C4	2.3801	1.5011	2.5651		1.5267	1.5267	3.4890	2.8198	2.8198	1.0882	2.2205	2.2411	2.2205	2.2411
C5	2.9181	2.5748	3.8714	1.5267		1.5003	4.6682	4.3068	3.9863	2.2473	1.0869	1.0867	2.2171	2.2346
C6	2.9181	2.5748	3.8714	1.5267	1.5003		4.6682	3.9863	4.3068	2.2473	2.2171	2.2346	1.0869	1.0867
H7	2.5542	2.1549	1.0937	3.4890	4.6682	4.6682		1.7970	1.7970	3.7650	4.6640	5.4712	4.6640	5.4712
H8	3.1217	2.1543	1.0984	2.8198	4.3068	3.9863	1.7970		1.7715	2.6892	4.7147	4.9692	4.2212	4.4935
H9	3.1217	2.1543	1.0984	2.8198	3.9863	4.3068	1.7970	1.7715		2.6892	4.2212	4.4935	4.7147	4.9692
H10	3.3165	2.2197	2.6969	1.0882	2.2473	2.2473	3.7650	2.6892	2.6892		3.1091	2.5247	3.1091	2.5247
H11	2.6044	2.6857	4.0712	2.2205	1.0869	2.2171	4.6640	4.7147	4.2212	3.1091		1.8479	2.4889	3.1208
H12	3.9558	3.4784	4.5895	2.2411	1.0867	2.2346	5.4712	4.9692	4.4935	2.5247	1.8479		3.1208	2.5411
H13	2.6044	2.6857	4.0712	2.2205	2.2171	1.0869	4.6640	4.2212	4.7147	3.1091	2.4889	3.1208		1.8479
H14	3.9558	3.4784	4.5895	2.2411	2.2346	1.0867	5.4712	4.4935	4.9692	2.5247	3.1208	2.5411	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.608	O1	C2	C4	121.253
C2	C3	H7	109.907	C2	C3	H8	109.587
C2	C3	H9	109.587	C2	C4	C5	116.508
C2	C4	C6	116.508	C2	C4	H10	117.127
C3	C2	C4	116.140	C4	C5	C6	60.569
C4	C5	H11	115.300	C4	C5	H12	117.090
C4	C6	C5	60.569	C4	C6	H13	115.300
C4	C6	H14	117.090	C5	C4	C6	58.861
C5	C4	H10	117.525	C5	C6	H13	117.049
C5	C6	H14	118.611	C6	C4	H10	117.525
C6	C5	H11	117.049	C6	C5	H12	118.611
H7	C3	H8	110.117	H7	C3	H9	110.117
H8	C3	H9	107.487	H11	C5	H12	116.456
H13	C6	H14	116.456

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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