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	hartrees
Energy at 0K	-269.839273
Energy at 298.15K	-269.848038
HF Energy	-268.919849
Nuclear repulsion energy	230.872055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3134	2.95
2	A'	3235	3066	5.93
3	A'	3211	3044	9.13
4	A'	3196	3029	6.64
5	A'	3082	2922	3.14
6	A'	1750	1659	91.84
7	A'	1525	1446	9.18
8	A'	1492	1414	12.96
9	A'	1438	1363	103.13
10	A'	1401	1328	9.89
11	A'	1247	1182	10.58
12	A'	1212	1149	78.05
13	A'	1135	1076	10.07
14	A'	1107	1049	9.87
15	A'	988	936	48.68
16	A'	934	886	18.58
17	A'	834	791	1.87
18	A'	767	727	0.74
19	A'	600	569	10.16
20	A'	381	361	3.45
21	A'	248	235	3.55
22	A"	3293	3122	0.49
23	A"	3194	3027	9.08
24	A"	3165	3000	6.76
25	A"	1500	1422	9.44
26	A"	1490	1412	3.64
27	A"	1240	1175	0.34
28	A"	1157	1097	2.94
29	A"	1123	1065	2.89
30	A"	1065	1010	1.48
31	A"	902	855	0.13
32	A"	856	811	6.71
33	A"	610	578	1.58
34	A"	272	258	0.37
35	A"	148	141	0.00
36	A"	76	72	1.68

Atom	x (Å)	y (Å)	z (Å)
O1	-1.487	-0.547	0.000
C2	-0.281	-0.755	0.000
C3	0.301	-2.147	0.000
C4	0.698	0.363	0.000
C5	0.301	1.623	0.744
C6	0.301	1.623	-0.744
H7	-0.496	-2.886	0.000
H8	0.934	-2.281	-0.880
H9	0.934	-2.281	0.880
H10	1.747	0.098	0.000
H11	-0.661	1.587	1.235
H12	1.087	2.155	1.260
H13	-0.661	1.587	-1.235
H14	1.087	2.155	-1.260

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2233	2.3991	2.3673	2.9086	2.9086	2.5402	3.1043	3.1043	3.2972	2.6008	3.9387	2.6008	3.9387
C2	1.2233		1.5089	1.4867	2.5588	2.5588	2.1421	2.1394	2.1394	2.2000	2.6752	3.4536	2.6752	3.4536
C3	2.3991	1.5089		2.5416	3.8427	3.8427	1.0872	1.0918	1.0918	2.6701	4.0494	4.5511	4.0494	4.5511
C4	2.3673	1.4867	2.5416		1.5158	1.5158	3.4622	2.7963	2.7963	1.0814	2.2071	2.2245	2.2071	2.2245
C5	2.9086	2.5588	3.8427	1.5158		1.4871	4.6393	4.2747	3.9568	2.2290	1.0809	1.0802	2.2003	2.2167
C6	2.9086	2.5588	3.8427	1.5158	1.4871		4.6393	3.9568	4.2747	2.2290	2.2003	2.2167	1.0809	1.0802
H7	2.5402	2.1421	1.0872	3.4622	4.6393	4.6393		1.7847	1.7847	3.7330	4.6440	5.4321	4.6440	5.4321
H8	3.1043	2.1394	1.0918	2.7963	4.2747	3.9568	1.7847		1.7598	2.6631	4.6879	4.9270	4.1988	4.4544
H9	3.1043	2.1394	1.0918	2.7963	3.9568	4.2747	1.7847	1.7598		2.6631	4.1988	4.4544	4.6879	4.9270
H10	3.2972	2.2000	2.6701	1.0814	2.2290	2.2290	3.7330	2.6631	2.6631		3.0888	2.5008	3.0888	2.5008
H11	2.6008	2.6752	4.0494	2.2071	1.0809	2.2003	4.6440	4.6879	4.1988	3.0888		1.8379	2.4699	3.0984
H12	3.9387	3.4536	4.5511	2.2245	1.0802	2.2167	5.4321	4.9270	4.4544	2.5008	1.8379		3.0984	2.5194
H13	2.6008	2.6752	4.0494	2.2071	2.2003	1.0809	4.6440	4.1988	4.6879	3.0888	2.4699	3.0984		1.8379
H14	3.9387	3.4536	4.5511	2.2245	2.2167	1.0802	5.4321	4.4544	4.9270	2.5008	3.0984	2.5194	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.478	O1	C2	C4	121.440
C2	C3	H7	110.142	C2	C3	H8	109.652
C2	C3	H9	109.652	C2	C4	C5	116.901
C2	C4	C6	116.901	C2	C4	H10	117.010
C3	C2	C4	116.081	C4	C5	C6	60.624
C4	C5	H11	115.400	C4	C5	H12	116.940
C4	C6	C5	60.624	C4	C6	H13	115.400
C4	C6	H14	116.940	C5	C4	C6	58.752
C5	C4	H10	117.261	C5	C6	H13	117.041
C5	C6	H14	118.542	C6	C4	H10	117.261
C6	C5	H11	117.041	C6	C5	H12	118.542
H7	C3	H8	109.978	H7	C3	H9	109.978
H8	C3	H9	107.394	H11	C5	H12	116.515
H13	C6	H14	116.515

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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