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	hartrees
Energy at 0K	-269.872150
Energy at 298.15K	-269.880885
HF Energy	-268.885880
Nuclear repulsion energy	230.697729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3123	4.36
2	A'	3222	3051	7.09
3	A'	3207	3038	8.36
4	A'	3188	3019	7.04
5	A'	3080	2917	2.75
6	A'	1773	1679	82.43
7	A'	1530	1449	10.60
8	A'	1505	1425	16.52
9	A'	1448	1371	128.19
10	A'	1411	1336	11.21
11	A'	1251	1185	3.50
12	A'	1219	1154	76.65
13	A'	1131	1071	13.17
14	A'	1082	1025	11.76
15	A'	994	942	42.44
16	A'	947	897	15.02
17	A'	828	785	2.26
18	A'	770	730	0.48
19	A'	600	568	11.31
20	A'	379	359	3.69
21	A'	248	235	3.71
22	A"	3285	3111	0.50
23	A"	3185	3016	9.79
24	A"	3162	2995	7.03
25	A"	1513	1433	12.50
26	A"	1488	1409	6.68
27	A"	1235	1169	0.36
28	A"	1146	1086	3.44
29	A"	1103	1044	2.06
30	A"	1068	1011	4.38
31	A"	903	855	0.01
32	A"	860	815	6.80
33	A"	610	578	1.05
34	A"	268	254	0.21
35	A"	147	139	0.08
36	A"	77	73	1.74

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.541	0.000
C2	-0.278	-0.756	0.000
C3	0.297	-2.152	0.000
C4	0.705	0.364	0.000
C5	0.297	1.623	0.745
C6	0.297	1.623	-0.745
H7	-0.510	-2.884	0.000
H8	0.929	-2.297	-0.881
H9	0.929	-2.297	0.881
H10	1.759	0.105	0.000
H11	-0.666	1.577	1.240
H12	1.078	2.164	1.266
H13	-0.666	1.577	-1.240
H14	1.078	2.164	-1.266

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2209	2.3984	2.3650	2.8976	2.8976	2.5358	3.1082	3.1082	3.3025	2.5852	3.9321	2.5852	3.9321
C2	1.2209		1.5103	1.4900	2.5583	2.5583	2.1411	2.1467	2.1467	2.2113	2.6696	3.4589	2.6696	3.4589
C3	2.3984	1.5103		2.5493	3.8486	3.8486	1.0893	1.0939	1.0939	2.6898	4.0459	4.5653	4.0459	4.5653
C4	2.3650	1.4900	2.5493		1.5191	1.5191	3.4681	2.8120	2.8120	1.0850	2.2107	2.2317	2.2107	2.2317
C5	2.8976	2.5583	3.8486	1.5191		1.4898	4.6394	4.2910	3.9733	2.2354	1.0835	1.0834	2.2061	2.2239
C6	2.8976	2.5583	3.8486	1.5191	1.4898		4.6394	3.9733	4.2910	2.2354	2.2061	2.2239	1.0835	1.0834
H7	2.5358	2.1411	1.0893	3.4681	4.6394	4.6394		1.7865	1.7865	3.7530	4.6324	5.4411	4.6324	5.4411
H8	3.1082	2.1467	1.0939	2.8120	4.2910	3.9733	1.7865		1.7619	2.6900	4.6952	4.9527	4.2045	4.4798
H9	3.1082	2.1467	1.0939	2.8120	3.9733	4.2910	1.7865	1.7619		2.6900	4.2045	4.4798	4.6952	4.9527
H10	3.3025	2.2113	2.6898	1.0850	2.2354	2.2354	3.7530	2.6900	2.6900		3.0954	2.5106	3.0954	2.5106
H11	2.5852	2.6696	4.0459	2.2107	1.0835	2.2061	4.6324	4.6952	4.2045	3.0954		1.8404	2.4790	3.1086
H12	3.9321	3.4589	4.5653	2.2317	1.0834	2.2239	5.4411	4.9527	4.4798	2.5106	1.8404		3.1086	2.5318
H13	2.5852	2.6696	4.0459	2.2107	2.2061	1.0835	4.6324	4.2045	4.6952	3.0954	2.4790	3.1086		1.8404
H14	3.9321	3.4589	4.5653	2.2317	2.2239	1.0834	5.4411	4.4798	4.9527	2.5106	3.1086	2.5318	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.487	O1	C2	C4	121.161
C2	C3	H7	109.840	C2	C3	H8	110.007
C2	C3	H9	110.007	C2	C4	C5	116.462
C2	C4	C6	116.462	C2	C4	H10	117.487
C3	C2	C4	116.352	C4	C5	C6	60.636
C4	C5	H11	115.277	C4	C5	H12	117.093
C4	C6	C5	60.636	C4	C6	H13	115.277
C4	C6	H14	117.093	C5	C4	C6	58.727
C5	C4	H10	117.308	C5	C6	H13	117.162
C5	C6	H14	118.746	C6	C4	H10	117.308
C6	C5	H11	117.162	C6	C5	H12	118.746
H7	C3	H8	109.831	H7	C3	H9	109.831
H8	C3	H9	107.288	H11	C5	H12	116.282
H13	C6	H14	116.282

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)