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	hartrees
Energy at 0K	-269.746274
Energy at 298.15K	-269.755037
HF Energy	-268.846090
Nuclear repulsion energy	231.073261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3132	3.63
2	A'	3270	3055	8.25
3	A'	3266	3052	6.08
4	A'	3242	3029	6.49
5	A'	3130	2925	2.55
6	A'	1784	1667	70.58
7	A'	1556	1454	11.06
8	A'	1527	1427	10.60
9	A'	1468	1372	104.88
10	A'	1427	1334	6.93
11	A'	1267	1184	4.18
12	A'	1234	1153	83.42
13	A'	1142	1067	10.12
14	A'	1111	1038	11.56
15	A'	1008	942	43.52
16	A'	960	897	9.33
17	A'	834	779	1.75
18	A'	779	728	0.33
19	A'	599	560	11.85
20	A'	379	354	3.83
21	A'	248	232	4.15
22	A"	3341	3122	0.49
23	A"	3239	3026	9.06
24	A"	3219	3008	6.82
25	A"	1537	1436	8.67
26	A"	1511	1412	2.32
27	A"	1252	1170	0.14
28	A"	1169	1092	2.30
29	A"	1130	1056	1.84
30	A"	1079	1008	3.06
31	A"	921	861	0.05
32	A"	869	812	4.79
33	A"	612	572	1.67
34	A"	269	252	0.40
35	A"	146	136	0.04
36	A"	76	71	1.75

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.538	0.000
C2	-0.272	-0.753	0.000
C3	0.296	-2.150	0.000
C4	0.707	0.366	0.000
C5	0.296	1.619	0.742
C6	0.296	1.619	-0.742
H7	-0.511	-2.875	0.000
H8	0.925	-2.294	-0.878
H9	0.925	-2.294	0.878
H10	1.755	0.105	0.000
H11	-0.662	1.568	1.236
H12	1.071	2.161	1.262
H13	-0.662	1.568	-1.236
H14	1.071	2.161	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2296	2.4006	2.3681	2.8920	2.8920	2.5315	3.1065	3.1065	3.3007	2.5757	3.9234	2.5757	3.9234
C2	1.2296		1.5079	1.4864	2.5493	2.5493	2.1355	2.1394	2.1394	2.2011	2.6585	3.4478	2.6585	3.4478
C3	2.4006	1.5079		2.5491	3.8411	3.8411	1.0849	1.0894	1.0894	2.6857	4.0334	4.5583	4.0334	4.5583
C4	2.3681	1.4864	2.5491		1.5130	1.5130	3.4622	2.8094	2.8094	1.0806	2.2014	2.2244	2.2014	2.2244
C5	2.8920	2.5493	3.8411	1.5130		1.4841	4.6257	4.2812	3.9652	2.2298	1.0793	1.0790	2.1986	2.2160
C6	2.8920	2.5493	3.8411	1.5130	1.4841		4.6257	3.9652	4.2812	2.2298	2.1986	2.2160	1.0793	1.0790
H7	2.5315	2.1355	1.0849	3.4622	4.6257	4.6257		1.7804	1.7804	3.7436	4.6143	5.4274	4.6143	5.4274
H8	3.1065	2.1394	1.0894	2.8094	4.2812	3.9652	1.7804		1.7559	2.6859	4.6799	4.9444	4.1904	4.4738
H9	3.1065	2.1394	1.0894	2.8094	3.9652	4.2812	1.7804	1.7559		2.6859	4.1904	4.4738	4.6799	4.9444
H10	3.3007	2.2011	2.6857	1.0806	2.2298	2.2298	3.7436	2.6859	2.6859		3.0842	2.5080	3.0842	2.5080
H11	2.5757	2.6585	4.0334	2.2014	1.0793	2.1986	4.6143	4.6799	4.1904	3.0842		1.8315	2.4724	3.0976
H12	3.9234	3.4478	4.5583	2.2244	1.0790	2.2160	5.4274	4.9444	4.4738	2.5080	1.8315		3.0976	2.5243
H13	2.5757	2.6585	4.0334	2.2014	2.1986	1.0793	4.6143	4.1904	4.6799	3.0842	2.4724	3.0976		1.8315
H14	3.9234	3.4478	4.5583	2.2244	2.2160	1.0790	5.4274	4.4738	4.9444	2.5080	3.0976	2.5243	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.219	O1	C2	C4	121.074
C2	C3	H7	109.824	C2	C3	H8	109.860
C2	C3	H9	109.860	C2	C4	C5	116.409
C2	C4	C6	116.409	C2	C4	H10	117.186
C3	C2	C4	116.707	C4	C5	C6	60.630
C4	C5	H11	115.239	C4	C5	H12	117.246
C4	C6	C5	60.630	C4	C6	H13	115.239
C4	C6	H14	117.246	C5	C4	C6	58.741
C5	C4	H10	117.608	C5	C6	H13	117.249
C5	C6	H14	118.818	C6	C4	H10	117.608
C6	C5	H11	117.249	C6	C5	H12	118.818
H7	C3	H8	109.936	H7	C3	H9	109.936
H8	C3	H9	107.390	H11	C5	H12	116.115
H13	C6	H14	116.115

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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