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	hartrees
Energy at 0K	-269.863301
Energy at 298.15K	-269.871828
HF Energy	-268.862561
Nuclear repulsion energy	228.206942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3265	3190
2	A'	3184	3111
3	A'	3178	3105
4	A'	3166	3093
5	A'	3055	2984
6	A'	1738	1698
7	A'	1533	1498
8	A'	1513	1478
9	A'	1448	1415
10	A'	1417	1384
11	A'	1246	1217
12	A'	1218	1190
13	A'	1127	1101
14	A'	1096	1070
15	A'	994	971
16	A'	939	918
17	A'	822	803
18	A'	763	745
19	A'	589	576
20	A'	374	365
21	A'	245	239
22	A"	3253	3178
23	A"	3163	3090
24	A"	3128	3056
25	A"	1519	1483
26	A"	1492	1457
27	A"	1235	1207
28	A"	1149	1122
29	A"	1113	1087
30	A"	1068	1044
31	A"	906	885
32	A"	853	833
33	A"	602	588
34	A"	263	257
35	A"	134	130
36	A"	74	73

Atom	x (Å)	y (Å)	z (Å)
O1	-1.498	-0.551	0.000
C2	-0.278	-0.762	0.000
C3	0.300	-2.172	0.000
C4	0.712	0.367	0.000
C5	0.300	1.642	0.754
C6	0.300	1.642	-0.754
H7	-0.514	-2.914	0.000
H8	0.941	-2.310	-0.891
H9	0.941	-2.310	0.891
H10	1.775	0.099	0.000
H11	-0.673	1.591	1.254
H12	1.094	2.183	1.277
H13	-0.673	1.591	-1.254
H14	1.094	2.183	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2389	2.4213	2.3938	2.9342	2.9342	2.5603	3.1367	3.1367	3.3369	2.6157	3.9782	2.6157	3.9782
C2	1.2389		1.5237	1.5022	2.5850	2.5850	2.1648	2.1620	2.1620	2.2258	2.6958	3.4913	2.6958	3.4913
C3	2.4213	1.5237		2.5730	3.8880	3.8880	1.1012	1.1066	1.1066	2.7082	4.0842	4.6080	4.0842	4.6080
C4	2.3938	1.5022	2.5730		1.5372	1.5372	3.5033	2.8310	2.8310	1.0956	2.2335	2.2527	2.2335	2.2527
C5	2.9342	2.5850	3.8880	1.5372		1.5083	4.6892	4.3284	4.0057	2.2636	1.0947	1.0942	2.2320	2.2474
C6	2.9342	2.5850	3.8880	1.5372	1.5083		4.6892	4.0057	4.3284	2.2636	2.2320	2.2474	1.0947	1.0942
H7	2.5603	2.1648	1.1012	3.5033	4.6892	4.6892		1.8101	1.8101	3.7839	4.6792	5.4956	4.6792	5.4956
H8	3.1367	2.1620	1.1066	2.8310	4.3284	4.0057	1.8101		1.7828	2.7006	4.7354	4.9916	4.2370	4.5124
H9	3.1367	2.1620	1.1066	2.8310	4.0057	4.3284	1.8101	1.7828		2.7006	4.2370	4.5124	4.7354	4.9916
H10	3.3369	2.2258	2.7082	1.0956	2.2636	2.2636	3.7839	2.7006	2.7006		3.1286	2.5376	3.1286	2.5376
H11	2.6157	2.6958	4.0842	2.2335	1.0947	2.2320	4.6792	4.7354	4.2370	3.1286		1.8632	2.5084	3.1432
H12	3.9782	3.4913	4.6080	2.2527	1.0942	2.2474	5.4956	4.9916	4.5124	2.5376	1.8632		3.1432	2.5548
H13	2.6157	2.6958	4.0842	2.2335	2.2320	1.0947	4.6792	4.2370	4.7354	3.1286	2.5084	3.1432		1.8632
H14	3.9782	3.4913	4.6080	2.2527	2.2474	1.0942	5.4956	4.5124	4.9916	2.5376	3.1432	2.5548	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.106	O1	C2	C4	121.397
C2	C3	H7	110.082	C2	C3	H8	109.550
C2	C3	H9	109.550	C2	C4	C5	116.525
C2	C4	C6	116.525	C2	C4	H10	117.057
C3	C2	C4	116.497	C4	C5	C6	60.621
C4	C5	H11	115.090	C4	C5	H12	116.755
C4	C6	C5	60.621	C4	C6	H13	115.090
C4	C6	H14	116.755	C5	C4	C6	58.758
C5	C4	H10	117.595	C5	C6	H13	117.182
C5	C6	H14	118.569	C6	C4	H10	117.595
C6	C5	H11	117.182	C6	C5	H12	118.569
H7	C3	H8	110.141	H7	C3	H9	110.141
H8	C3	H9	107.330	H11	C5	H12	116.682
H13	C6	H14	116.682

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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