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	hartrees
Energy at 0K	-270.369845
Energy at 298.15K	-270.378522
HF Energy	-270.032650
Nuclear repulsion energy	230.454275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3263	6.58
2	A'	3192	3192	9.23
3	A'	3173	3173	11.07
4	A'	3160	3160	9.77
5	A'	3054	3054	3.44
6	A'	1765	1765	114.48
7	A'	1507	1507	10.36
8	A'	1480	1480	14.61
9	A'	1425	1425	108.37
10	A'	1390	1390	11.50
11	A'	1234	1234	10.22
12	A'	1202	1202	80.09
13	A'	1120	1120	12.82
14	A'	1074	1074	10.22
15	A'	977	977	51.14
16	A'	925	925	18.21
17	A'	819	819	2.37
18	A'	758	758	0.33
19	A'	594	594	10.65
20	A'	376	376	4.15
21	A'	243	243	4.01
22	A"	3249	3249	0.41
23	A"	3158	3158	14.24
24	A"	3119	3119	9.93
25	A"	1493	1493	10.19
26	A"	1469	1469	4.74
27	A"	1224	1224	0.27
28	A"	1137	1137	2.20
29	A"	1106	1106	2.17
30	A"	1058	1058	3.56
31	A"	886	886	0.06
32	A"	840	840	5.65
33	A"	607	607	1.55
34	A"	260	260	0.33
35	A"	144	144	0.07
36	A"	71	71	1.83

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.553	0.000
C2	-0.280	-0.758	0.000
C3	0.299	-2.156	0.000
C4	0.701	0.367	0.000
C5	0.299	1.631	0.745
C6	0.299	1.631	-0.745
H7	-0.505	-2.889	0.000
H8	0.932	-2.297	-0.880
H9	0.932	-2.297	0.880
H10	1.750	0.101	0.000
H11	-0.663	1.590	1.240
H12	1.082	2.165	1.267
H13	-0.663	1.590	-1.240
H14	1.082	2.165	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2173	2.3943	2.3674	2.9141	2.9141	2.5314	3.1038	3.1038	3.2965	2.6078	3.9445	2.6078	3.9445
C2	1.2173		1.5132	1.4927	2.5685	2.5685	2.1435	2.1477	2.1477	2.2050	2.6825	3.4645	2.6825	3.4645
C3	2.3943	1.5132		2.5550	3.8597	3.8597	1.0883	1.0936	1.0936	2.6837	4.0612	4.5704	4.0612	4.5704
C4	2.3674	1.4927	2.5550		1.5211	1.5211	3.4729	2.8150	2.8150	1.0830	2.2115	2.2319	2.2115	2.2319
C5	2.9141	2.5685	3.8597	1.5211		1.4891	4.6517	4.2976	3.9809	2.2369	1.0820	1.0820	2.2052	2.2232
C6	2.9141	2.5685	3.8597	1.5211	1.4891		4.6517	3.9809	4.2976	2.2369	2.2052	2.2232	1.0820	1.0820
H7	2.5314	2.1435	1.0883	3.4729	4.6517	4.6517		1.7867	1.7867	3.7459	4.6506	5.4471	4.6506	5.4471
H8	3.1038	2.1477	1.0936	2.8150	4.2976	3.9809	1.7867		1.7607	2.6821	4.7057	4.9536	4.2164	4.4808
H9	3.1038	2.1477	1.0936	2.8150	3.9809	4.2976	1.7867	1.7607		2.6821	4.2164	4.4808	4.7057	4.9536
H10	3.2965	2.2050	2.6837	1.0830	2.2369	2.2369	3.7459	2.6821	2.6821		3.0947	2.5122	3.0947	2.5122
H11	2.6078	2.6825	4.0612	2.2115	1.0820	2.2052	4.6506	4.7057	4.2164	3.0947		1.8368	2.4796	3.1073
H12	3.9445	3.4645	4.5704	2.2319	1.0820	2.2232	5.4471	4.9536	4.4808	2.5122	1.8368		3.1073	2.5332
H13	2.6078	2.6825	4.0612	2.2115	2.2052	1.0820	4.6506	4.2164	4.7057	3.0947	2.4796	3.1073		1.8368
H14	3.9445	3.4645	4.5704	2.2319	2.2232	1.0820	5.4471	4.4808	4.9536	2.5122	3.1073	2.5332	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.158	O1	C2	C4	121.424
C2	C3	H7	109.890	C2	C3	H8	109.902
C2	C3	H9	109.902	C2	C4	C5	116.908
C2	C4	C6	116.908	C2	C4	H10	116.862
C3	C2	C4	116.418	C4	C5	C6	60.694
C4	C5	H11	115.291	C4	C5	H12	117.050
C4	C6	C5	60.694	C4	C6	H13	115.291
C4	C6	H14	117.050	C5	C4	C6	58.611
C5	C4	H10	117.418	C5	C6	H13	117.239
C5	C6	H14	118.848	C6	C4	H10	117.418
C6	C5	H11	117.239	C6	C5	H12	118.848
H7	C3	H8	109.947	H7	C3	H9	109.947
H8	C3	H9	107.213	H11	C5	H12	116.159
H13	C6	H14	116.159

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G**

States and conformations

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