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	hartrees
Energy at 0K	-270.271145
Energy at 298.15K	-270.279826
HF Energy	-269.975190
Nuclear repulsion energy	230.425789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3294	5.79
2	A'	3218	3218	10.16
3	A'	3209	3209	8.88
4	A'	3192	3192	9.18
5	A'	3082	3082	3.11
6	A'	1782	1782	99.80
7	A'	1529	1529	9.95
8	A'	1502	1502	11.31
9	A'	1444	1444	100.89
10	A'	1409	1409	7.60
11	A'	1245	1245	10.63
12	A'	1216	1216	83.16
13	A'	1129	1129	12.42
14	A'	1089	1089	10.81
15	A'	989	989	46.48
16	A'	937	937	15.26
17	A'	822	822	2.08
18	A'	765	765	0.16
19	A'	595	595	10.79
20	A'	376	376	4.25
21	A'	244	244	4.44
22	A"	3282	3282	0.47
23	A"	3190	3190	13.16
24	A"	3153	3153	9.03
25	A"	1514	1514	8.64
26	A"	1489	1489	2.49
27	A"	1235	1235	0.11
28	A"	1150	1150	1.75
29	A"	1115	1115	1.74
30	A"	1068	1068	4.13
31	A"	897	897	0.00
32	A"	847	847	4.29
33	A"	608	608	1.81
34	A"	261	261	0.43
35	A"	143	143	0.07
36	A"	73	73	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.550	0.000
C2	-0.275	-0.757	0.000
C3	0.297	-2.157	0.000
C4	0.703	0.369	0.000
C5	0.297	1.630	0.743
C6	0.297	1.630	-0.743
H7	-0.509	-2.886	0.000
H8	0.930	-2.303	-0.879
H9	0.930	-2.303	0.879
H10	1.753	0.103	0.000
H11	-0.663	1.586	1.241
H12	1.077	2.167	1.267
H13	-0.663	1.586	-1.241
H14	1.077	2.167	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2244	2.3977	2.3703	2.9102	2.9102	2.5307	3.1089	3.1089	3.3004	2.6020	3.9413	2.6020	3.9413
C2	1.2244		1.5126	1.4912	2.5644	2.5644	2.1421	2.1487	2.1487	2.2031	2.6789	3.4615	2.6789	3.4615
C3	2.3977	1.5126		2.5578	3.8589	3.8589	1.0875	1.0928	1.0928	2.6882	4.0580	4.5726	4.0580	4.5726
C4	2.3703	1.4912	2.5578		1.5191	1.5191	3.4732	2.8220	2.8220	1.0831	2.2103	2.2316	2.2103	2.2316
C5	2.9102	2.5644	3.8589	1.5191		1.4868	4.6472	4.3014	3.9860	2.2367	1.0820	1.0819	2.2044	2.2225
C6	2.9102	2.5644	3.8589	1.5191	1.4868		4.6472	3.9860	4.3014	2.2367	2.2044	2.2225	1.0820	1.0819
H7	2.5307	2.1421	1.0875	3.4732	4.6472	4.6472		1.7843	1.7843	3.7488	4.6432	5.4456	4.6432	5.4456
H8	3.1089	2.1487	1.0928	2.8220	4.3014	3.9860	1.7843		1.7582	2.6910	4.7068	4.9611	4.2180	4.4895
H9	3.1089	2.1487	1.0928	2.8220	3.9860	4.3014	1.7843	1.7582		2.6910	4.2180	4.4895	4.7068	4.9611
H10	3.3004	2.2031	2.6882	1.0831	2.2367	2.2367	3.7488	2.6910	2.6910		3.0941	2.5147	3.0941	2.5147
H11	2.6020	2.6789	4.0580	2.2103	1.0820	2.2044	4.6432	4.7068	4.2180	3.0941		1.8341	2.4810	3.1070
H12	3.9413	3.4615	4.5726	2.2316	1.0819	2.2225	5.4456	4.9611	4.4895	2.5147	1.8341		3.1070	2.5350
H13	2.6020	2.6789	4.0580	2.2103	2.2044	1.0820	4.6432	4.2180	4.7068	3.0941	2.4810	3.1070		1.8341
H14	3.9413	3.4615	4.5726	2.2316	2.2225	1.0819	5.4456	4.4895	4.9611	2.5147	3.1070	2.5350	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.981	O1	C2	C4	121.264
C2	C3	H7	109.869	C2	C3	H8	110.073
C2	C3	H9	110.073	C2	C4	C5	116.826
C2	C4	C6	116.826	C2	C4	H10	116.806
C3	C2	C4	116.755	C4	C5	C6	60.701
C4	C5	H11	115.344	C4	C5	H12	117.177
C4	C6	C5	60.701	C4	C6	H13	115.344
C4	C6	H14	117.177	C5	C4	C6	58.598
C5	C4	H10	117.551	C5	C6	H13	117.350
C5	C6	H14	118.972	C6	C4	H10	117.551
C6	C5	H11	117.350	C6	C5	H12	118.972
H7	C3	H8	109.840	H7	C3	H9	109.840
H8	C3	H9	107.106	H11	C5	H12	115.901
H13	C6	H14	115.901

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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

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