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	hartrees
Energy at 0K	-269.294288
Energy at 298.15K	-269.303015
HF Energy	-268.707150
Nuclear repulsion energy	227.247989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3126	8.64
2	A'	3211	3051	7.92
3	A'	3186	3027	5.82
4	A'	3181	3022	11.75
5	A'	3059	2906	4.71
6	A'	1646	1564	30.80
7	A'	1551	1474	0.58
8	A'	1542	1465	22.67
9	A'	1463	1390	31.85
10	A'	1448	1375	73.52
11	A'	1255	1192	75.96
12	A'	1221	1161	17.64
13	A'	1160	1102	9.32
14	A'	1135	1079	11.50
15	A'	1022	971	37.77
16	A'	925	879	25.10
17	A'	852	810	1.42
18	A'	764	726	0.32
19	A'	595	566	9.50
20	A'	382	363	3.77
21	A'	242	230	4.59
22	A"	3275	3112	0.59
23	A"	3181	3023	10.27
24	A"	3136	2980	11.05
25	A"	1549	1472	11.26
26	A"	1536	1459	3.93
27	A"	1265	1202	0.12
28	A"	1188	1129	2.80
29	A"	1178	1119	4.49
30	A"	1102	1047	2.51
31	A"	936	889	0.79
32	A"	835	793	5.58
33	A"	613	583	1.59
34	A"	263	250	0.24
35	A"	140	133	0.07
36	A"	68	64	2.13

Atom	x (Å)	y (Å)	z (Å)
O1	-1.516	-0.565	0.000
C2	-0.265	-0.769	0.000
C3	0.307	-2.179	0.000
C4	0.704	0.369	0.000
C5	0.307	1.653	0.755
C6	0.307	1.653	-0.755
H7	-0.516	-2.902	0.000
H8	0.936	-2.337	-0.888
H9	0.936	-2.337	0.888
H10	1.758	0.099	0.000
H11	-0.658	1.625	1.256
H12	1.090	2.189	1.285
H13	-0.658	1.625	-1.256
H14	1.090	2.189	-1.285

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2676	2.4349	2.4084	2.9685	2.9685	2.5421	3.1532	3.1532	3.3410	2.6661	4.0035	2.6661	4.0035
C2	1.2676		1.5213	1.4950	2.6011	2.6011	2.1475	2.1655	2.1655	2.2019	2.7320	3.4986	2.7320	3.4986
C3	2.4349	1.5213		2.5791	3.9060	3.9060	1.0954	1.1000	1.1000	2.7016	4.1204	4.6202	4.1204	4.6202
C4	2.4084	1.4950	2.5791		1.5416	1.5416	3.4914	2.8577	2.8577	1.0883	2.2382	2.2609	2.2382	2.2609
C5	2.9685	2.6011	3.9060	1.5416		1.5100	4.6902	4.3610	4.0418	2.2565	1.0876	1.0872	2.2310	2.2498
C6	2.9685	2.6011	3.9060	1.5416	1.5100		4.6902	4.0418	4.3610	2.2565	2.2310	2.2498	1.0876	1.0872
H7	2.5421	2.1475	1.0954	3.4914	4.6902	4.6902		1.7937	1.7937	3.7659	4.6999	5.4910	4.6999	5.4910
H8	3.1532	2.1655	1.1000	2.8577	4.3610	4.0418	1.7937		1.7765	2.7205	4.7786	5.0231	4.2861	4.5461
H9	3.1532	2.1655	1.1000	2.8577	4.0418	4.3610	1.7937	1.7765		2.7205	4.2861	4.5461	4.7786	5.0231
H10	3.3410	2.2019	2.7016	1.0883	2.2565	2.2565	3.7659	2.7205	2.7205		3.1214	2.5424	3.1214	2.5424
H11	2.6661	2.7320	4.1204	2.2382	1.0876	2.2310	4.6999	4.7786	4.2861	3.1214		1.8375	2.5130	3.1358
H12	4.0035	3.4986	4.6202	2.2609	1.0872	2.2498	5.4910	5.0231	4.5461	2.5424	1.8375		3.1358	2.5693
H13	2.6661	2.7320	4.1204	2.2382	2.2310	1.0876	4.6999	4.2861	4.7786	3.1214	2.5130	3.1358		1.8375
H14	4.0035	3.4986	4.6202	2.2609	2.2498	1.0872	5.4910	4.5461	5.0231	2.5424	3.1358	2.5693	1.8375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.360	O1	C2	C4	121.115
C2	C3	H7	109.220	C2	C3	H8	110.366
C2	C3	H9	110.366	C2	C4	C5	117.857
C2	C4	C6	117.857	C2	C4	H10	116.044
C3	C2	C4	117.525	C4	C5	C6	60.677
C4	C5	H11	115.620	C4	C5	H12	117.605
C4	C6	C5	60.677	C4	C6	H13	115.620
C4	C6	H14	117.605	C5	C4	C6	58.646
C5	C4	H10	117.140	C5	C6	H13	117.457
C5	C6	H14	119.156	C6	C4	H10	117.140
C6	C5	H11	117.457	C6	C5	H12	119.156
H7	C3	H8	109.580	H7	C3	H9	109.580
H8	C3	H9	107.707	H11	C5	H12	115.326
H13	C6	H14	115.326

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)