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	hartrees
Energy at 0K	-269.839405
Energy at 298.15K	-269.848034
HF Energy	-268.865179
Nuclear repulsion energy	229.062145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	6.93
2	A'	3196	3196	8.57
3	A'	3171	3171	10.73
4	A'	3164	3164	10.08
5	A'	3045	3045	4.53
6	A'	1780	1780	130.55
7	A'	1505	1505	17.41
8	A'	1463	1463	14.47
9	A'	1436	1436	88.53
10	A'	1380	1380	7.47
11	A'	1228	1228	5.68
12	A'	1206	1206	69.72
13	A'	1111	1111	9.39
14	A'	1058	1058	8.00
15	A'	981	981	35.05
16	A'	930	930	16.62
17	A'	801	801	0.96
18	A'	752	752	0.39
19	A'	592	592	13.43
20	A'	371	371	3.85
21	A'	236	236	4.07
22	A"	3254	3254	0.39
23	A"	3159	3159	13.59
24	A"	3117	3117	9.95
25	A"	1473	1473	7.81
26	A"	1454	1454	2.27
27	A"	1205	1205	0.42
28	A"	1122	1122	1.76
29	A"	1085	1085	1.44
30	A"	1047	1047	1.70
31	A"	887	887	1.13
32	A"	834	834	5.43
33	A"	597	597	1.70
34	A"	258	258	0.64
35	A"	149	149	0.01
36	A"	60	60	1.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.489	-0.560	0.000
C2	-0.282	-0.762	0.000
C3	0.300	-2.165	0.000
C4	0.703	0.370	0.000
C5	0.300	1.639	0.752
C6	0.300	1.639	-0.752
H7	-0.507	-2.909	0.000
H8	0.940	-2.299	-0.889
H9	0.940	-2.299	0.889
H10	1.761	0.098	0.000
H11	-0.669	1.602	1.253
H12	1.094	2.177	1.275
H13	-0.669	1.602	-1.253
H14	1.094	2.177	-1.275

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2244	2.4040	2.3812	2.9332	2.9332	2.5467	3.1176	3.1176	3.3159	2.6293	3.9732	2.6293	3.9732
C2	1.2244		1.5186	1.5005	2.5825	2.5825	2.1590	2.1555	2.1555	2.2160	2.7029	3.4862	2.7029	3.4862
C3	2.4040	1.5186		2.5667	3.8773	3.8773	1.0983	1.1038	1.1038	2.6926	4.0857	4.5937	4.0857	4.5937
C4	2.3812	1.5005	2.5667		1.5286	1.5286	3.4956	2.8234	2.8234	1.0926	2.2285	2.2452	2.2285	2.2452
C5	2.9332	2.5825	3.8773	1.5286		1.5036	4.6802	4.3138	3.9919	2.2524	1.0919	1.0918	2.2268	2.2418
C6	2.9332	2.5825	3.8773	1.5286	1.5036		4.6802	3.9919	4.3138	2.2524	2.2268	2.2418	1.0919	1.0918
H7	2.5467	2.1590	1.0983	3.4956	4.6802	4.6802		1.8051	1.8051	3.7661	4.6843	5.4822	4.6843	5.4822
H8	3.1176	2.1555	1.1038	2.8234	4.3138	3.9919	1.8051		1.7785	2.6844	4.7318	4.9736	4.2350	4.4947
H9	3.1176	2.1555	1.1038	2.8234	3.9919	4.3138	1.8051	1.7785		2.6844	4.2350	4.4947	4.7318	4.9736
H10	3.3159	2.2160	2.6926	1.0926	2.2524	2.2524	3.7661	2.6844	2.6844		3.1200	2.5283	3.1200	2.5283
H11	2.6293	2.7029	4.0857	2.2285	1.0919	2.2268	4.6843	4.7318	4.2350	3.1200		1.8545	2.5050	3.1347
H12	3.9732	3.4862	4.5937	2.2452	1.0918	2.2418	5.4822	4.9736	4.4947	2.5283	1.8545		3.1347	2.5495
H13	2.6293	2.7029	4.0857	2.2285	2.2268	1.0919	4.6843	4.2350	4.7318	3.1200	2.5050	3.1347		1.8545
H14	3.9732	3.4862	4.5937	2.2452	2.2418	1.0918	5.4822	4.4947	4.9736	2.5283	3.1347	2.5495	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.053	O1	C2	C4	121.490
C2	C3	H7	110.142	C2	C3	H8	109.543
C2	C3	H9	109.543	C2	C4	C5	116.988
C2	C4	C6	116.988	C2	C4	H10	116.545
C3	C2	C4	116.457	C4	C5	C6	60.539
C4	C5	H11	115.510	C4	C5	H12	116.944
C4	C6	C5	60.539	C4	C6	H13	115.510
C4	C6	H14	116.944	C5	C4	C6	58.923
C5	C4	H10	117.512	C5	C6	H13	117.297
C5	C6	H14	118.619	C6	C4	H10	117.512
C6	C5	H11	117.297	C6	C5	H12	118.619
H7	C3	H8	110.112	H7	C3	H9	110.112
H8	C3	H9	107.341	H11	C5	H12	116.265
H13	C6	H14	116.265

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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