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	hartrees
Energy at 0K	-269.922637
Energy at 298.15K	-269.931357
HF Energy	-268.919504
Nuclear repulsion energy	229.992267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3262	3139
2	A'	3193	3073
3	A'	3165	3047
4	A'	3160	3041
5	A'	3044	2930
6	A'	1755	1689
7	A'	1519	1462
8	A'	1485	1429
9	A'	1429	1376
10	A'	1400	1347
11	A'	1232	1186
12	A'	1201	1156
13	A'	1128	1086
14	A'	1106	1064
15	A'	981	944
16	A'	917	883
17	A'	825	794
18	A'	756	728
19	A'	594	572
20	A'	376	362
21	A'	243	234
22	A"	3249	3127
23	A"	3156	3038
24	A"	3113	2996
25	A"	1492	1436
26	A"	1483	1428
27	A"	1232	1186
28	A"	1153	1110
29	A"	1122	1080
30	A"	1062	1022
31	A"	899	865
32	A"	843	811
33	A"	603	581
34	A"	268	258
35	A"	150	145
36	A"	76	73

Atom	x (Å)	y (Å)	z (Å)
O1	-1.489	-0.555	0.000
C2	-0.284	-0.760	0.000
C3	0.302	-2.158	0.000
C4	0.698	0.368	0.000
C5	0.302	1.632	0.748
C6	0.302	1.632	-0.748
H7	-0.498	-2.898	0.000
H8	0.936	-2.291	-0.883
H9	0.936	-2.291	0.883
H10	1.749	0.098	0.000
H11	-0.662	1.602	1.241
H12	1.091	2.165	1.265
H13	-0.662	1.602	-1.241
H14	1.091	2.165	-1.265

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2221	2.4030	2.3740	2.9243	2.9243	2.5436	3.1102	3.1102	3.3025	2.6221	3.9563	2.6221	3.9563
C2	1.2221		1.5160	1.4953	2.5735	2.5735	2.1492	2.1481	2.1481	2.2059	2.6940	3.4701	2.6940	3.4701
C3	2.4030	1.5160		2.5565	3.8630	3.8630	1.0900	1.0951	1.0951	2.6798	4.0746	4.5724	4.0746	4.5724
C4	2.3740	1.4953	2.5565		1.5213	1.5213	3.4781	2.8121	2.8121	1.0842	2.2164	2.2322	2.2164	2.2322
C5	2.9243	2.5735	3.8630	1.5213		1.4951	4.6607	4.2960	3.9769	2.2370	1.0834	1.0830	2.2098	2.2259
C6	2.9243	2.5735	3.8630	1.5213	1.4951		4.6607	3.9769	4.2960	2.2370	2.2098	2.2259	1.0834	1.0830
H7	2.5436	2.1492	1.0900	3.4781	4.6607	4.6607		1.7899	1.7899	3.7448	4.6705	5.4550	4.6705	5.4550
H8	3.1102	2.1481	1.0951	2.8121	4.2960	3.9769	1.7899		1.7657	2.6739	4.7138	4.9493	4.2236	4.4754
H9	3.1102	2.1481	1.0951	2.8121	3.9769	4.2960	1.7899	1.7657		2.6739	4.2236	4.4754	4.7138	4.9493
H10	3.3025	2.2059	2.6798	1.0842	2.2370	2.2370	3.7448	2.6739	2.6739		3.1001	2.5108	3.1001	2.5108
H11	2.6221	2.6940	4.0746	2.2164	1.0834	2.2098	4.6705	4.7138	4.2236	3.1001		1.8411	2.4813	3.1090
H12	3.9563	3.4701	4.5724	2.2322	1.0830	2.2259	5.4550	4.9493	4.4754	2.5108	1.8411		3.1090	2.5295
H13	2.6221	2.6940	4.0746	2.2164	2.2098	1.0834	4.6705	4.2236	4.7138	3.1001	2.4813	3.1090		1.8411
H14	3.9563	3.4701	4.5724	2.2322	2.2259	1.0830	5.4550	4.4754	4.9493	2.5108	3.1090	2.5295	1.8411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.354	O1	C2	C4	121.442
C2	C3	H7	110.045	C2	C3	H8	109.657
C2	C3	H9	109.657	C2	C4	C5	117.102
C2	C4	C6	117.102	C2	C4	H10	116.655
C3	C2	C4	116.203	C4	C5	C6	60.570
C4	C5	H11	115.595	C4	C5	H12	116.988
C4	C6	C5	60.570	C4	C6	H13	115.595
C4	C6	H14	116.988	C5	C4	C6	58.861
C5	C4	H10	117.324	C5	C6	H13	117.074
C5	C6	H14	118.526	C6	C4	H10	117.324
C6	C5	H11	117.074	C6	C5	H12	118.526
H7	C3	H8	109.998	H7	C3	H9	109.998
H8	C3	H9	107.444	H11	C5	H12	116.388
H13	C6	H14	116.388

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

using model chemistry: CCSD(T)/TZVP

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: CCSD(T)/TZVP

States and conformations

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