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	hartrees
Energy at 0K	-269.762534
Energy at 298.15K	-269.771241
HF Energy	-268.851756
Nuclear repulsion energy	230.601088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3140	2.84
2	A'	3262	3064	6.91
3	A'	3255	3057	7.16
4	A'	3233	3036	6.96
5	A'	3118	2928	3.66
6	A'	1751	1644	100.85
7	A'	1545	1451	12.61
8	A'	1514	1422	15.37
9	A'	1460	1372	108.76
10	A'	1421	1334	9.57
11	A'	1258	1181	6.91
12	A'	1228	1154	78.14
13	A'	1136	1067	10.98
14	A'	1104	1037	11.62
15	A'	1002	941	47.07
16	A'	951	893	18.00
17	A'	835	784	1.66
18	A'	773	726	0.68
19	A'	596	560	10.70
20	A'	379	356	3.46
21	A'	242	227	4.14
22	A"	3332	3129	0.60
23	A"	3230	3033	8.91
24	A"	3207	3012	6.38
25	A"	1521	1428	10.61
26	A"	1504	1412	2.67
27	A"	1244	1169	0.37
28	A"	1160	1089	3.47
29	A"	1124	1056	2.98
30	A"	1069	1004	1.60
31	A"	908	853	0.00
32	A"	864	811	7.11
33	A"	607	570	1.62
34	A"	266	250	0.35
35	A"	133	125	0.00
36	A"	72	68	1.88

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.549	0.000
C2	-0.274	-0.756	0.000
C3	0.300	-2.150	0.000
C4	0.700	0.366	0.000
C5	0.300	1.626	0.743
C6	0.300	1.626	-0.743
H7	-0.502	-2.882	0.000
H8	0.930	-2.289	-0.879
H9	0.930	-2.289	0.879
H10	1.748	0.101	0.000
H11	-0.659	1.588	1.238
H12	1.084	2.157	1.261
H13	-0.659	1.588	-1.238
H14	1.084	2.157	-1.261

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2335	2.4017	2.3728	2.9129	2.9129	2.5330	3.1077	3.1077	3.3024	2.6055	3.9421	2.6055	3.9421
C2	1.2335		1.5075	1.4856	2.5605	2.5605	2.1373	2.1382	2.1382	2.1963	2.6789	3.4534	2.6789	3.4534
C3	2.4017	1.5075		2.5477	3.8485	3.8485	1.0856	1.0903	1.0903	2.6771	4.0529	4.5567	4.0529	4.5567
C4	2.3728	1.4856	2.5477		1.5164	1.5164	3.4626	2.8063	2.8063	1.0812	2.2073	2.2246	2.2073	2.2246
C5	2.9129	2.5605	3.8485	1.5164		1.4866	4.6380	4.2843	3.9677	2.2298	1.0800	1.0797	2.2019	2.2171
C6	2.9129	2.5605	3.8485	1.5164	1.4866		4.6380	3.9677	4.2843	2.2298	2.2019	2.2171	1.0800	1.0797
H7	2.5330	2.1373	1.0856	3.4626	4.6380	4.6380		1.7819	1.7819	3.7366	4.6401	5.4313	4.6401	5.4313
H8	3.1077	2.1382	1.0903	2.8063	4.2843	3.9677	1.7819		1.7578	2.6753	4.6946	4.9375	4.2054	4.4659
H9	3.1077	2.1382	1.0903	2.8063	3.9677	4.2843	1.7819	1.7578		2.6753	4.2054	4.4659	4.6946	4.9375
H10	3.3024	2.1963	2.6771	1.0812	2.2298	2.2298	3.7366	2.6753	2.6753		3.0880	2.5018	3.0880	2.5018
H11	2.6055	2.6789	4.0529	2.2073	1.0800	2.2019	4.6401	4.6946	4.2054	3.0880		1.8339	2.4769	3.1002
H12	3.9421	3.4534	4.5567	2.2246	1.0797	2.2171	5.4313	4.9375	4.4659	2.5018	1.8339		3.1002	2.5225
H13	2.6055	2.6789	4.0529	2.2073	2.2019	1.0800	4.6401	4.2054	4.6946	3.0880	2.4769	3.1002		1.8339
H14	3.9421	3.4534	4.5567	2.2246	2.2171	1.0797	5.4313	4.4659	4.9375	2.5018	3.1002	2.5225	1.8339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.064	O1	C2	C4	121.254
C2	C3	H7	109.958	C2	C3	H8	109.748
C2	C3	H9	109.748	C2	C4	C5	117.064
C2	C4	C6	117.064	C2	C4	H10	116.789
C3	C2	C4	116.681	C4	C5	C6	60.648
C4	C5	H11	115.429	C4	C5	H12	116.947
C4	C6	C5	60.648	C4	C6	H13	115.429
C4	C6	H14	116.947	C5	C4	C6	58.703
C5	C4	H10	117.296	C5	C6	H13	117.289
C5	C6	H14	118.670	C6	C4	H10	117.296
C6	C5	H11	117.289	C6	C5	H12	118.670
H7	C3	H8	109.959	H7	C3	H9	109.959
H8	C3	H9	107.431	H11	C5	H12	116.242
H13	C6	H14	116.242

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

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

States and conformations

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