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	hartrees
Energy at 0K	-269.821219
Energy at 298.15K	-269.829841
HF Energy	-268.851753
Nuclear repulsion energy	228.903591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3267	3147
2	A'	3189	3072
3	A'	3179	3062
4	A'	3160	3043
5	A'	3050	2938
6	A'	1781	1716
7	A'	1496	1441
8	A'	1457	1404
9	A'	1422	1369
10	A'	1372	1321
11	A'	1221	1176
12	A'	1195	1151
13	A'	1103	1063
14	A'	1060	1021
15	A'	975	939
16	A'	929	895
17	A'	800	770
18	A'	751	723
19	A'	587	565
20	A'	370	356
21	A'	240	232
22	A"	3253	3134
23	A"	3154	3038
24	A"	3131	3016
25	A"	1470	1416
26	A"	1441	1388
27	A"	1201	1156
28	A"	1119	1078
29	A"	1082	1042
30	A"	1043	1004
31	A"	887	855
32	A"	830	800
33	A"	596	574
34	A"	261	251
35	A"	146	141
36	A"	68	66

Atom	x (Å)	y (Å)	z (Å)
O1	-1.487	-0.548	0.000
C2	-0.281	-0.761	0.000
C3	0.297	-2.169	0.000
C4	0.712	0.369	0.000
C5	0.297	1.636	0.752
C6	0.297	1.636	-0.752
H7	-0.516	-2.911	0.000
H8	0.938	-2.310	-0.891
H9	0.938	-2.310	0.891
H10	1.774	0.100	0.000
H11	-0.676	1.586	1.252
H12	1.087	2.186	1.276
H13	-0.676	1.586	-1.252
H14	1.087	2.186	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2250	2.4108	2.3822	2.9188	2.9188	2.5546	3.1270	3.1270	3.3250	2.6036	3.9655	2.6036	3.9655
C2	1.2250		1.5213	1.5044	2.5785	2.5785	2.1620	2.1624	2.1624	2.2284	2.6896	3.4908	2.6896	3.4908
C3	2.4108	1.5213		2.5712	3.8784	3.8784	1.1012	1.1062	1.1062	2.7071	4.0757	4.6059	4.0757	4.6059
C4	2.3822	1.5044	2.5712		1.5307	1.5307	3.5019	2.8321	2.8321	1.0959	2.2302	2.2517	2.2302	2.2517
C5	2.9188	2.5785	3.8784	1.5307		1.5041	4.6798	4.3221	4.0000	2.2595	1.0953	1.0953	2.2288	2.2444
C6	2.9188	2.5785	3.8784	1.5307	1.5041		4.6798	4.0000	4.3221	2.2595	2.2288	2.2444	1.0953	1.0953
H7	2.5546	2.1620	1.1012	3.5019	4.6798	4.6798		1.8079	1.8079	3.7830	4.6703	5.4930	4.6703	5.4930
H8	3.1270	2.1624	1.1062	2.8321	4.3221	4.0000	1.8079		1.7819	2.7022	4.7300	4.9931	4.2319	4.5148
H9	3.1270	2.1624	1.1062	2.8321	4.0000	4.3221	1.8079	1.7819		2.7022	4.2319	4.5148	4.7300	4.9931
H10	3.3250	2.2284	2.7071	1.0959	2.2595	2.2595	3.7830	2.7022	2.7022		3.1268	2.5399	3.1268	2.5399
H11	2.6036	2.6896	4.0757	2.2302	1.0953	2.2288	4.6703	4.7300	4.2319	3.1268		1.8618	2.5050	3.1398
H12	3.9655	3.4908	4.6059	2.2517	1.0953	2.2444	5.4930	4.9931	4.5148	2.5399	1.8618		3.1398	2.5517
H13	2.6036	2.6896	4.0757	2.2302	2.2288	1.0953	4.6703	4.2319	4.7300	3.1268	2.5050	3.1398		1.8618
H14	3.9655	3.4908	4.6059	2.2517	2.2444	1.0953	5.4930	4.5148	4.9931	2.5399	3.1398	2.5517	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.393	O1	C2	C4	121.233
C2	C3	H7	110.019	C2	C3	H8	109.760
C2	C3	H9	109.760	C2	C4	C5	116.328
C2	C4	C6	116.328	C2	C4	H10	117.090
C3	C2	C4	116.374	C4	C5	C6	60.573
C4	C5	H11	115.267	C4	C5	H12	117.105
C4	C6	C5	60.573	C4	C6	H13	115.267
C4	C6	H14	117.105	C5	C4	C6	58.854
C5	C4	H10	117.736	C5	C6	H13	117.186
C5	C6	H14	118.571	C6	C4	H10	117.736
C6	C5	H11	117.186	C6	C5	H12	118.571
H7	C3	H8	109.977	H7	C3	H9	109.977
H8	C3	H9	107.305	H11	C5	H12	116.402
H13	C6	H14	116.402

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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVDZ

States and conformations

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