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	hartrees
Energy at 0K	-270.243050
Energy at 298.15K	-270.251722
HF Energy	-269.962690
Nuclear repulsion energy	230.250146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3118	6.37
2	A'	3212	3046	10.38
3	A'	3202	3037	9.02
4	A'	3190	3025	9.48
5	A'	3080	2921	3.10
6	A'	1783	1691	99.73
7	A'	1537	1458	8.99
8	A'	1515	1437	12.63
9	A'	1450	1375	101.95
10	A'	1422	1349	7.64
11	A'	1249	1185	12.77
12	A'	1221	1158	80.98
13	A'	1133	1074	13.49
14	A'	1091	1035	10.85
15	A'	994	943	46.68
16	A'	938	890	16.70
17	A'	826	783	2.08
18	A'	766	726	0.15
19	A'	596	565	10.68
20	A'	377	357	4.18
21	A'	245	232	4.36
22	A"	3275	3106	0.48
23	A"	3188	3023	13.16
24	A"	3145	2982	9.12
25	A"	1525	1446	9.36
26	A"	1498	1421	2.66
27	A"	1240	1176	0.12
28	A"	1153	1094	1.87
29	A"	1117	1060	1.81
30	A"	1075	1020	4.80
31	A"	900	854	0.03
32	A"	850	806	4.40
33	A"	610	578	1.84
34	A"	262	248	0.40
35	A"	143	135	0.07
36	A"	73	69	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.551	0.000
C2	-0.276	-0.757	0.000
C3	0.298	-2.158	0.000
C4	0.702	0.369	0.000
C5	0.298	1.631	0.744
C6	0.298	1.631	-0.744
H7	-0.510	-2.889	0.000
H8	0.932	-2.307	-0.881
H9	0.932	-2.307	0.881
H10	1.754	0.102	0.000
H11	-0.663	1.590	1.243
H12	1.080	2.168	1.269
H13	-0.663	1.590	-1.243
H14	1.080	2.168	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2245	2.3984	2.3707	2.9133	2.9133	2.5318	3.1121	3.1121	3.3020	2.6086	3.9459	2.6086	3.9459
C2	1.2245		1.5135	1.4912	2.5664	2.5664	2.1444	2.1525	2.1525	2.2041	2.6846	3.4646	2.6846	3.4646
C3	2.3984	1.5135		2.5586	3.8611	3.8611	1.0897	1.0951	1.0951	2.6884	4.0642	4.5752	4.0642	4.5752
C4	2.3707	1.4912	2.5586		1.5198	1.5198	3.4758	2.8258	2.8258	1.0851	2.2139	2.2339	2.2139	2.2339
C5	2.9133	2.5664	3.8611	1.5198		1.4873	4.6514	4.3063	3.9905	2.2382	1.0839	1.0840	2.2076	2.2250
C6	2.9133	2.5664	3.8611	1.5198	1.4873		4.6514	3.9905	4.3063	2.2382	2.2076	2.2250	1.0839	1.0840
H7	2.5318	2.1444	1.0897	3.4758	4.6514	4.6514		1.7869	1.7869	3.7513	4.6510	5.4504	4.6510	5.4504
H8	3.1121	2.1525	1.0951	2.8258	4.3063	3.9905	1.7869		1.7616	2.6934	4.7159	4.9662	4.2259	4.4935
H9	3.1121	2.1525	1.0951	2.8258	3.9905	4.3063	1.7869	1.7616		2.6934	4.2259	4.4935	4.7159	4.9662
H10	3.3020	2.2041	2.6884	1.0851	2.2382	2.2382	3.7513	2.6934	2.6934		3.0986	2.5163	3.0986	2.5163
H11	2.6086	2.6846	4.0642	2.2139	1.0839	2.2076	4.6510	4.7159	4.2259	3.0986		1.8359	2.4869	3.1118
H12	3.9459	3.4646	4.5752	2.2339	1.0840	2.2250	5.4504	4.9662	4.4935	2.5163	1.8359		3.1118	2.5386
H13	2.6086	2.6846	4.0642	2.2139	2.2076	1.0839	4.6510	4.2259	4.7159	3.0986	2.4869	3.1118		1.8359
H14	3.9459	3.4646	4.5752	2.2339	2.2250	1.0840	5.4504	4.4935	4.9662	2.5163	3.1118	2.5386	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.958	O1	C2	C4	121.290
C2	C3	H7	109.857	C2	C3	H8	110.178
C2	C3	H9	110.178	C2	C4	C5	116.927
C2	C4	C6	116.927	C2	C4	H10	116.758
C3	C2	C4	116.753	C4	C5	C6	60.704
C4	C5	H11	115.471	C4	C5	H12	117.181
C4	C6	C5	60.704	C4	C6	H13	115.471
C4	C6	H14	117.181	C5	C4	C6	58.591
C5	C4	H10	117.492	C5	C6	H13	117.459
C5	C6	H14	119.004	C6	C4	H10	117.492
C6	C5	H11	117.459	C6	C5	H12	119.004
H7	C3	H8	109.749	H7	C3	H9	109.749
H8	C3	H9	107.089	H11	C5	H12	115.736
H13	C6	H14	115.736

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

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