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	hartrees
Energy at 0K	-269.880383
Energy at 298.15K	-269.888920
HF Energy	-268.863010
Nuclear repulsion energy	228.462649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3254	3174
2	A'	3177	3098
3	A'	3156	3077
4	A'	3145	3067
5	A'	3025	2950
6	A'	1681	1639
7	A'	1477	1441
8	A'	1448	1412
9	A'	1410	1375
10	A'	1358	1324
11	A'	1209	1179
12	A'	1186	1156
13	A'	1090	1063
14	A'	1036	1011
15	A'	961	937
16	A'	913	890
17	A'	791	771
18	A'	741	723
19	A'	577	563
20	A'	366	357
21	A'	232	226
22	A"	3241	3160
23	A"	3141	3063
24	A"	3102	3025
25	A"	1461	1424
26	A"	1436	1401
27	A"	1191	1162
28	A"	1104	1076
29	A"	1061	1035
30	A"	1024	998
31	A"	859	837
32	A"	821	800
33	A"	583	569
34	A"	253	246
35	A"	140	136
36	A"	66	64

Atom	x (Å)	y (Å)	z (Å)
O1	-1.497	-0.550	0.000
C2	-0.277	-0.761	0.000
C3	0.300	-2.169	0.000
C4	0.711	0.367	0.000
C5	0.300	1.639	0.753
C6	0.300	1.639	-0.753
H7	-0.513	-2.911	0.000
H8	0.940	-2.307	-0.891
H9	0.940	-2.307	0.891
H10	1.773	0.099	0.000
H11	-0.672	1.589	1.253
H12	1.092	2.181	1.277
H13	-0.672	1.589	-1.253
H14	1.092	2.181	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2380	2.4186	2.3915	2.9310	2.9310	2.5575	3.1334	3.1334	3.3339	2.6125	3.9741	2.6125	3.9741
C2	1.2380		1.5215	1.5003	2.5816	2.5816	2.1624	2.1593	2.1593	2.2234	2.6923	3.4873	2.6923	3.4873
C3	2.4186	1.5215		2.5696	3.8827	3.8827	1.1002	1.1056	1.1056	2.7050	4.0788	4.6023	4.0788	4.6023
C4	2.3915	1.5003	2.5696		1.5351	1.5351	3.4992	2.8272	2.8272	1.0947	2.2308	2.2505	2.2308	2.2505
C5	2.9310	2.5816	3.8827	1.5351		1.5067	4.6834	4.3225	4.0001	2.2607	1.0938	1.0933	2.2299	2.2457
C6	2.9310	2.5816	3.8827	1.5351	1.5067		4.6834	4.0001	4.3225	2.2607	2.2299	2.2457	1.0938	1.0933
H7	2.5575	2.1624	1.1002	3.4992	4.6834	4.6834		1.8086	1.8086	3.7798	4.6734	5.4892	4.6734	5.4892
H8	3.1334	2.1593	1.1056	2.8272	4.3225	4.0001	1.8086		1.7810	2.6970	4.7293	4.9855	4.2312	4.5063
H9	3.1334	2.1593	1.1056	2.8272	4.0001	4.3225	1.8086	1.7810		2.6970	4.2312	4.5063	4.7293	4.9855
H10	3.3339	2.2234	2.7050	1.0947	2.2607	2.2607	3.7798	2.6970	2.6970		3.1251	2.5349	3.1251	2.5349
H11	2.6125	2.6923	4.0788	2.2308	1.0938	2.2299	4.6734	4.7293	4.2312	3.1251		1.8613	2.5060	3.1407
H12	3.9741	3.4873	4.6023	2.2505	1.0933	2.2457	5.4892	4.9855	4.5063	2.5349	1.8613		3.1407	2.5537
H13	2.6125	2.6923	4.0788	2.2308	2.2299	1.0938	4.6734	4.2312	4.7293	3.1251	2.5060	3.1407		1.8613
H14	3.9741	3.4873	4.6023	2.2505	2.2457	1.0933	5.4892	4.5063	4.9855	2.5349	3.1407	2.5537	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.098	O1	C2	C4	121.402
C2	C3	H7	110.097	C2	C3	H8	109.540
C2	C3	H9	109.540	C2	C4	C5	116.530
C2	C4	C6	116.530	C2	C4	H10	117.063
C3	C2	C4	116.500	C4	C5	C6	60.610
C4	C5	H11	115.082	C4	C5	H12	116.785
C4	C6	C5	60.610	C4	C6	H13	115.082
C4	C6	H14	116.785	C5	C4	C6	58.780
C5	C4	H10	117.579	C5	C6	H13	117.182
C5	C6	H14	118.608	C6	C4	H10	117.579
C6	C5	H11	117.182	C6	C5	H12	118.608
H7	C3	H8	110.153	H7	C3	H9	110.153
H8	C3	H9	107.311	H11	C5	H12	116.648
H13	C6	H14	116.648

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

using model chemistry: MP4=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: MP4=FULL/aug-cc-pVDZ

States and conformations

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