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	hartrees
Energy at 0K	-269.916496
Energy at 298.15K	-269.925205
HF Energy	-268.863289
Nuclear repulsion energy	230.708613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3123	3.56
2	A'	3226	3056	6.71
3	A'	3204	3036	7.12
4	A'	3195	3027	7.34
5	A'	3083	2921	2.23
6	A'	1816	1720	105.40
7	A'	1521	1441	11.03
8	A'	1496	1417	11.62
9	A'	1447	1371	90.98
10	A'	1408	1334	6.46
11	A'	1244	1179	7.03
12	A'	1216	1152	75.90
13	A'	1128	1069	10.72
14	A'	1089	1032	8.95
15	A'	992	940	37.71
16	A'	944	895	7.91
17	A'	814	771	1.49
18	A'	764	723	0.16
19	A'	595	563	13.10
20	A'	373	353	3.96
21	A'	243	230	4.14
22	A"	3283	3111	0.38
23	A"	3191	3023	9.49
24	A"	3155	2989	6.34
25	A"	1506	1426	7.68
26	A"	1475	1398	2.65
27	A"	1230	1165	0.17
28	A"	1153	1093	1.31
29	A"	1119	1060	1.43
30	A"	1071	1014	3.30
31	A"	914	866	0.72
32	A"	854	809	4.38
33	A"	610	577	1.70
34	A"	266	252	0.52
35	A"	152	144	0.02
36	A"	69	66	1.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.476	-0.546	0.000
C2	-0.280	-0.755	0.000
C3	0.296	-2.155	0.000
C4	0.705	0.369	0.000
C5	0.296	1.625	0.746
C6	0.296	1.625	-0.746
H7	-0.507	-2.890	0.000
H8	0.930	-2.295	-0.881
H9	0.930	-2.295	0.881
H10	1.754	0.101	0.000
H11	-0.665	1.580	1.242
H12	1.075	2.167	1.266
H13	-0.665	1.580	-1.242
H14	1.075	2.167	-1.266

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2140	2.3943	2.3651	2.8999	2.8999	2.5371	3.1030	3.1030	3.2946	2.5919	3.9334	2.5919	3.9334
C2	1.2140		1.5141	1.4946	2.5601	2.5601	2.1471	2.1478	2.1478	2.2075	2.6726	3.4612	2.6726	3.4612
C3	2.3943	1.5141		2.5565	3.8530	3.8530	1.0891	1.0941	1.0941	2.6861	4.0517	4.5706	4.0517	4.5706
C4	2.3651	1.4946	2.5565		1.5173	1.5173	3.4770	2.8145	2.8145	1.0828	2.2105	2.2304	2.2105	2.2304
C5	2.8999	2.5601	3.8530	1.5173		1.4921	4.6465	4.2913	3.9734	2.2372	1.0824	1.0822	2.2084	2.2248
C6	2.8999	2.5601	3.8530	1.5173	1.4921		4.6465	3.9734	4.2913	2.2372	2.2084	2.2248	1.0824	1.0822
H7	2.5371	2.1471	1.0891	3.4770	4.6465	4.6465		1.7878	1.7878	3.7498	4.6422	5.4482	4.6422	5.4482
H8	3.1030	2.1478	1.0941	2.8145	4.2913	3.9734	1.7878		1.7611	2.6824	4.6974	4.9538	4.2062	4.4811
H9	3.1030	2.1478	1.0941	2.8145	3.9734	4.2913	1.7878	1.7611		2.6824	4.2062	4.4811	4.6974	4.9538
H10	3.2946	2.2075	2.6861	1.0828	2.2372	2.2372	3.7498	2.6824	2.6824		3.0954	2.5165	3.0954	2.5165
H11	2.5919	2.6726	4.0517	2.2105	1.0824	2.2084	4.6422	4.6974	4.2062	3.0954		1.8367	2.4834	3.1084
H12	3.9334	3.4612	4.5706	2.2304	1.0822	2.2248	5.4482	4.9538	4.4811	2.5165	1.8367		3.1084	2.5323
H13	2.5919	2.6726	4.0517	2.2105	2.2084	1.0824	4.6422	4.2062	4.6974	3.0954	2.4834	3.1084		1.8367
H14	3.9334	3.4612	4.5706	2.2304	2.2248	1.0822	5.4482	4.4811	4.9538	2.5165	3.1084	2.5323	1.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.336	O1	C2	C4	121.308
C2	C3	H7	110.067	C2	C3	H8	109.826
C2	C3	H9	109.826	C2	C4	C5	116.419
C2	C4	C6	116.419	C2	C4	H10	116.941
C3	C2	C4	116.356	C4	C5	C6	60.549
C4	C5	H11	115.466	C4	C5	H12	117.199
C4	C6	C5	60.549	C4	C6	H13	115.466
C4	C6	H14	117.199	C5	C4	C6	58.903
C5	C4	H10	117.755	C5	C6	H13	117.254
C5	C6	H14	118.723	C6	C4	H10	117.755
C6	C5	H11	117.254	C6	C5	H12	118.723
H7	C3	H8	109.943	H7	C3	H9	109.943
H8	C3	H9	107.190	H11	C5	H12	116.104
H13	C6	H14	116.104

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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