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	hartrees
Energy at 0K	-270.086828
Energy at 298.15K	-270.095547
HF Energy	-268.929009
Nuclear repulsion energy	232.214735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3135	1.35
2	A'	3243	3079	4.67
3	A'	3209	3046	6.33
4	A'	3206	3044	6.21
5	A'	3092	2935	2.14
6	A'	1769	1679	90.89
7	A'	1512	1436	11.88
8	A'	1488	1413	16.13
9	A'	1445	1371	113.63
10	A'	1387	1317	14.67
11	A'	1246	1183	2.60
12	A'	1213	1152	77.71
13	A'	1124	1067	12.17
14	A'	1062	1009	10.16
15	A'	984	934	43.81
16	A'	947	899	11.45
17	A'	821	780	1.99
18	A'	767	728	0.55
19	A'	598	568	11.10
20	A'	377	358	3.95
21	A'	243	231	3.90
22	A"	3289	3122	0.49
23	A"	3203	3041	7.53
24	A"	3159	3000	4.40
25	A"	1502	1426	9.50
26	A"	1474	1399	4.43
27	A"	1223	1161	0.36
28	A"	1141	1083	2.20
29	A"	1096	1041	2.19
30	A"	1053	999	3.31
31	A"	894	849	0.15
32	A"	857	814	5.94
33	A"	609	578	0.97
34	A"	263	250	0.34
35	A"	151	143	0.02
36	A"	69	66	1.70

Atom	x (Å)	y (Å)	z (Å)
O1	-1.474	-0.539	0.000
C2	-0.275	-0.749	0.000
C3	0.295	-2.135	0.000
C4	0.701	0.360	0.000
C5	0.295	1.612	0.741
C6	0.295	1.612	-0.741
H7	-0.502	-2.866	0.000
H8	0.926	-2.271	-0.875
H9	0.926	-2.271	0.875
H10	1.744	0.099	0.000
H11	-0.661	1.561	1.230
H12	1.074	2.147	1.254
H13	-0.661	1.561	-1.230
H14	1.074	2.147	-1.254

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2179	2.3831	2.3542	2.8827	2.8827	2.5220	3.0866	3.0866	3.2807	2.5661	3.9089	2.5661	3.9089
C2	1.2179		1.4989	1.4775	2.5395	2.5395	2.1294	2.1270	2.1270	2.1893	2.6451	3.4316	2.6451	3.4316
C3	2.3831	1.4989		2.5283	3.8199	3.8199	1.0817	1.0869	1.0869	2.6627	4.0108	4.5292	4.0108	4.5292
C4	2.3542	1.4775	2.5283		1.5101	1.5101	3.4436	2.7822	2.7822	1.0746	2.1929	2.2141	2.1929	2.2141
C5	2.8827	2.5395	3.8199	1.5101		1.4816	4.6087	4.2530	3.9365	2.2215	1.0754	1.0745	2.1913	2.2068
C6	2.8827	2.5395	3.8199	1.5101	1.4816		4.6087	3.9365	4.2530	2.2215	2.1913	2.2068	1.0754	1.0745
H7	2.5220	2.1294	1.0817	3.4436	4.6087	4.6087		1.7772	1.7772	3.7197	4.5973	5.4023	4.5973	5.4023
H8	3.0866	2.1270	1.0869	2.7822	4.2530	3.9365	1.7772		1.7494	2.6556	4.6510	4.9062	4.1626	4.4367
H9	3.0866	2.1270	1.0869	2.7822	3.9365	4.2530	1.7772	1.7494		2.6556	4.1626	4.4367	4.6510	4.9062
H10	3.2807	2.1893	2.6627	1.0746	2.2215	2.2215	3.7197	2.6556	2.6556		3.0708	2.4927	3.0708	2.4927
H11	2.5661	2.6451	4.0108	2.1929	1.0754	2.1913	4.5973	4.6510	4.1626	3.0708		1.8309	2.4604	3.0858
H12	3.9089	3.4316	4.5292	2.2141	1.0745	2.2068	5.4023	4.9062	4.4367	2.4927	1.8309		3.0858	2.5076
H13	2.5661	2.6451	4.0108	2.1929	2.1913	1.0754	4.5973	4.1626	4.6510	3.0708	2.4604	3.0858		1.8309
H14	3.9089	3.4316	4.5292	2.2141	2.2068	1.0745	5.4023	4.4367	4.9062	2.4927	3.0858	2.5076	1.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.272	O1	C2	C4	121.424
C2	C3	H7	110.157	C2	C3	H8	109.660
C2	C3	H9	109.660	C2	C4	C5	116.419
C2	C4	C6	116.419	C2	C4	H10	117.274
C3	C2	C4	116.304	C4	C5	C6	60.623
C4	C5	H11	114.985	C4	C5	H12	116.877
C4	C6	C5	60.623	C4	C6	H13	114.985
C4	C6	H14	116.877	C5	C4	C6	58.754
C5	C4	H10	117.521	C5	C6	H13	117.071
C5	C6	H14	118.517	C6	C4	H10	117.521
C6	C5	H11	117.071	C6	C5	H12	118.517
H7	C3	H8	110.071	H7	C3	H9	110.071
H8	C3	H9	107.172	H11	C5	H12	116.778
H13	C6	H14	116.778

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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