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	hartrees
Energy at 0K	-269.807876
Energy at 298.15K	-269.816514
HF Energy	-268.851315
Nuclear repulsion energy	228.655998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3260	3107
2	A'	3183	3034
3	A'	3172	3024
4	A'	3153	3005
5	A'	3044	2901
6	A'	1775	1692
7	A'	1492	1422
8	A'	1455	1387
9	A'	1418	1351
10	A'	1370	1305
11	A'	1218	1161
12	A'	1193	1137
13	A'	1102	1050
14	A'	1059	1010
15	A'	972	926
16	A'	926	883
17	A'	799	762
18	A'	750	715
19	A'	585	558
20	A'	369	352
21	A'	239	228
22	A"	3247	3095
23	A"	3148	3000
24	A"	3124	2978
25	A"	1468	1399
26	A"	1439	1371
27	A"	1200	1144
28	A"	1118	1066
29	A"	1080	1030
30	A"	1041	992
31	A"	884	843
32	A"	829	790
33	A"	595	567
34	A"	261	249
35	A"	157	150
36	A"	72	69

Atom	x (Å)	y (Å)	z (Å)
O1	-1.489	-0.548	0.000
C2	-0.281	-0.762	0.000
C3	0.298	-2.171	0.000
C4	0.712	0.369	0.000
C5	0.298	1.638	0.753
C6	0.298	1.638	-0.753
H7	-0.517	-2.913	0.000
H8	0.939	-2.313	-0.892
H9	0.939	-2.313	0.892
H10	1.776	0.101	0.000
H11	-0.676	1.588	1.254
H12	1.088	2.188	1.277
H13	-0.676	1.588	-1.254
H14	1.088	2.188	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2261	2.4135	2.3846	2.9224	2.9224	2.5566	3.1303	3.1303	3.3282	2.6068	3.9698	2.6068	3.9698
C2	1.2261		1.5232	1.5060	2.5817	2.5817	2.1638	2.1650	2.1650	2.2307	2.6926	3.4944	2.6926	3.4944
C3	2.4135	1.5232		2.5741	3.8831	3.8831	1.1023	1.1073	1.1073	2.7101	4.0803	4.6105	4.0803	4.6105
C4	2.3846	1.5060	2.5741		1.5324	1.5324	3.5054	2.8356	2.8356	1.0969	2.2323	2.2538	2.2323	2.2538
C5	2.9224	2.5817	3.8831	1.5324		1.5054	4.6849	4.3273	4.0050	2.2617	1.0964	1.0963	2.2310	2.2466
C6	2.9224	2.5817	3.8831	1.5324	1.5054		4.6849	4.0050	4.3273	2.2617	2.2310	2.2466	1.0964	1.0963
H7	2.5566	2.1638	1.1023	3.5054	4.6849	4.6849		1.8097	1.8097	3.7868	4.6750	5.4982	4.6750	5.4982
H8	3.1303	2.1650	1.1073	2.8356	4.3273	4.0050	1.8097		1.7840	2.7056	4.7354	4.9983	4.2367	4.5195
H9	3.1303	2.1650	1.1073	2.8356	4.0050	4.3273	1.8097	1.7840		2.7056	4.2367	4.5195	4.7354	4.9983
H10	3.3282	2.2307	2.7101	1.0969	2.2617	2.2617	3.7868	2.7056	2.7056		3.1296	2.5418	3.1296	2.5418
H11	2.6068	2.6926	4.0803	2.2323	1.0964	2.2310	4.6750	4.7354	4.2367	3.1296		1.8636	2.5077	3.1431
H12	3.9698	3.4944	4.6105	2.2538	1.0963	2.2466	5.4982	4.9983	4.5195	2.5418	1.8636		3.1431	2.5545
H13	2.6068	2.6926	4.0803	2.2323	2.2310	1.0964	4.6750	4.2367	4.7354	3.1296	2.5077	3.1431		1.8636
H14	3.9698	3.4944	4.6105	2.2538	2.2466	1.0963	5.4982	4.5195	4.9983	2.5418	3.1431	2.5545	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.395	O1	C2	C4	121.234
C2	C3	H7	109.972	C2	C3	H8	109.767
C2	C3	H9	109.767	C2	C4	C5	116.352
C2	C4	C6	116.352	C2	C4	H10	117.090
C3	C2	C4	116.371	C4	C5	C6	60.582
C4	C5	H11	115.238	C4	C5	H12	117.076
C4	C6	C5	60.582	C4	C6	H13	115.238
C4	C6	H14	117.076	C5	C4	C6	58.836
C5	C4	H10	117.717	C5	C6	H13	117.200
C5	C6	H14	118.587	C6	C4	H10	117.717
C6	C5	H11	117.200	C6	C5	H12	118.587
H7	C3	H8	109.981	H7	C3	H9	109.981
H8	C3	H9	107.332	H11	C5	H12	116.411
H13	C6	H14	116.411

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

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