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	hartrees
Energy at 0K	-269.843388
Energy at 298.15K	-269.852032
HF Energy	-268.851622
Nuclear repulsion energy	229.781515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3301	3301
2	A'	3221	3221
3	A'	3212	3212
4	A'	3198	3198
5	A'	3081	3081
6	A'	1757	1757
7	A'	1538	1538
8	A'	1509	1509
9	A'	1451	1451
10	A'	1418	1418
11	A'	1242	1242
12	A'	1217	1217
13	A'	1129	1129
14	A'	1100	1100
15	A'	995	995
16	A'	934	934
17	A'	824	824
18	A'	761	761
19	A'	590	590
20	A'	374	374
21	A'	237	237
22	A"	3289	3289
23	A"	3194	3194
24	A"	3158	3158
25	A"	1513	1513
26	A"	1497	1497
27	A"	1236	1236
28	A"	1153	1153
29	A"	1120	1120
30	A"	1064	1064
31	A"	903	903
32	A"	849	849
33	A"	601	601
34	A"	261	261
35	A"	128	128
36	A"	71	71

Atom	x (Å)	y (Å)	z (Å)
O1	-1.491	-0.557	0.000
C2	-0.276	-0.761	0.000
C3	0.301	-2.160	0.000
C4	0.700	0.370	0.000
C5	0.301	1.635	0.747
C6	0.301	1.635	-0.747
H7	-0.504	-2.892	0.000
H8	0.933	-2.300	-0.881
H9	0.933	-2.300	0.881
H10	1.750	0.102	0.000
H11	-0.659	1.602	1.244
H12	1.087	2.167	1.266
H13	-0.659	1.602	-1.244
H14	1.087	2.167	-1.266

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2320	2.4050	2.3789	2.9280	2.9280	2.5350	3.1129	3.1129	3.3072	2.6267	3.9586	2.6267	3.9586
C2	1.2320		1.5141	1.4938	2.5748	2.5748	2.1432	2.1464	2.1464	2.2020	2.6975	3.4689	2.6975	3.4689
C3	2.4050	1.5141		2.5617	3.8679	3.8679	1.0879	1.0930	1.0930	2.6864	4.0774	4.5767	4.0774	4.5767
C4	2.3789	1.4938	2.5617		1.5218	1.5218	3.4770	2.8215	2.8215	1.0836	2.2163	2.2319	2.2163	2.2319
C5	2.9280	2.5748	3.8679	1.5218		1.4937	4.6579	4.3049	3.9875	2.2372	1.0821	1.0820	2.2108	2.2254
C6	2.9280	2.5748	3.8679	1.5218	1.4937		4.6579	3.9875	4.3049	2.2372	2.2108	2.2254	1.0821	1.0820
H7	2.5350	2.1432	1.0879	3.4770	4.6579	4.6579		1.7862	1.7862	3.7474	4.6653	5.4522	4.6653	5.4522
H8	3.1129	2.1464	1.0930	2.8215	4.3049	3.9875	1.7862		1.7625	2.6861	4.7198	4.9587	4.2298	4.4863
H9	3.1129	2.1464	1.0930	2.8215	3.9875	4.3049	1.7862	1.7625		2.6861	4.2298	4.4863	4.7198	4.9587
H10	3.3072	2.2020	2.6864	1.0836	2.2372	2.2372	3.7474	2.6861	2.6861		3.0985	2.5109	3.0985	2.5109
H11	2.6267	2.6975	4.0774	2.2163	1.0821	2.2108	4.6653	4.7198	4.2298	3.0985		1.8360	2.4881	3.1097
H12	3.9586	3.4689	4.5767	2.2319	1.0820	2.2254	5.4522	4.9587	4.4863	2.5109	1.8360		3.1097	2.5318
H13	2.6267	2.6975	4.0774	2.2163	2.2108	1.0821	4.6653	4.2298	4.7198	3.0985	2.4881	3.1097		1.8360
H14	3.9586	3.4689	4.5767	2.2319	2.2254	1.0820	5.4522	4.4863	4.9587	2.5109	3.1097	2.5318	1.8360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.947	O1	C2	C4	121.266
C2	C3	H7	109.828	C2	C3	H8	109.783
C2	C3	H9	109.783	C2	C4	C5	117.259
C2	C4	C6	117.259	C2	C4	H10	116.474
C3	C2	C4	116.787	C4	C5	C6	60.609
C4	C5	H11	115.642	C4	C5	H12	116.991
C4	C6	C5	60.609	C4	C6	H13	115.642
C4	C6	H14	116.991	C5	C4	C6	58.782
C5	C4	H10	117.342	C5	C6	H13	117.354
C5	C6	H14	118.667	C6	C4	H10	117.342
C6	C5	H11	117.354	C6	C5	H12	118.667
H7	C3	H8	109.975	H7	C3	H9	109.975
H8	C3	H9	107.462	H11	C5	H12	116.072
H13	C6	H14	116.072

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

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