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	hartrees
Energy at 0K	-269.884441
Energy at 298.15K	-269.893211
HF Energy	-268.920554
Nuclear repulsion energy	230.510369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3131	7.10
2	A'	3214	3068	8.13
3	A'	3184	3039	10.79
4	A'	3181	3036	10.40
5	A'	3065	2926	4.50
6	A'	1807	1725	121.83
7	A'	1538	1468	9.55
8	A'	1499	1430	11.23
9	A'	1451	1385	85.59
10	A'	1417	1353	6.53
11	A'	1249	1192	18.69
12	A'	1217	1162	68.58
13	A'	1142	1090	8.25
14	A'	1119	1068	9.19
15	A'	995	950	43.99
16	A'	933	891	17.48
17	A'	832	794	1.14
18	A'	765	730	0.47
19	A'	603	576	12.39
20	A'	380	363	3.51
21	A'	246	235	3.76
22	A"	3267	3118	0.40
23	A"	3177	3032	13.44
24	A"	3134	2991	10.92
25	A"	1505	1436	8.07
26	A"	1498	1429	2.68
27	A"	1244	1187	0.32
28	A"	1166	1113	2.14
29	A"	1139	1087	2.51
30	A"	1078	1029	1.03
31	A"	915	873	0.09
32	A"	858	819	7.00
33	A"	613	585	2.46
34	A"	271	259	0.57
35	A"	150	143	0.00
36	A"	71	68	1.63

Atom	x (Å)	y (Å)	z (Å)
O1	-1.485	-0.560	0.000
C2	-0.286	-0.759	0.000
C3	0.303	-2.153	0.000
C4	0.693	0.370	0.000
C5	0.303	1.630	0.746
C6	0.303	1.630	-0.746
H7	-0.493	-2.895	0.000
H8	0.936	-2.285	-0.881
H9	0.936	-2.285	0.881
H10	1.741	0.098	0.000
H11	-0.659	1.607	1.240
H12	1.091	2.160	1.263
H13	-0.659	1.607	-1.240
H14	1.091	2.160	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2151	2.3942	2.3679	2.9233	2.9233	2.5367	3.1003	3.1003	3.2918	2.6288	3.9529	2.6288	3.9529
C2	1.2151		1.5130	1.4941	2.5710	2.5710	2.1459	2.1444	2.1444	2.2004	2.6965	3.4658	2.6965	3.4658
C3	2.3942	1.5130		2.5523	3.8556	3.8556	1.0883	1.0933	1.0933	2.6705	4.0735	4.5625	4.0735	4.5625
C4	2.3679	1.4941	2.5523		1.5158	1.5158	3.4732	2.8074	2.8074	1.0823	2.2127	2.2270	2.2127	2.2270
C5	2.9233	2.5710	3.8556	1.5158		1.4912	4.6545	4.2867	3.9682	2.2301	1.0816	1.0814	2.2062	2.2216
C6	2.9233	2.5710	3.8556	1.5158	1.4912		4.6545	3.9682	4.2867	2.2301	2.2062	2.2216	1.0816	1.0814
H7	2.5367	2.1459	1.0883	3.4732	4.6545	4.6545		1.7865	1.7865	3.7343	4.6718	5.4458	4.6718	5.4458
H8	3.1003	2.1444	1.0933	2.8074	4.2867	3.9682	1.7865		1.7628	2.6647	4.7102	4.9377	4.2208	4.4641
H9	3.1003	2.1444	1.0933	2.8074	3.9682	4.2867	1.7865	1.7628		2.6647	4.2208	4.4641	4.7102	4.9377
H10	3.2918	2.2004	2.6705	1.0823	2.2301	2.2301	3.7343	2.6647	2.6647		3.0942	2.5045	3.0942	2.5045
H11	2.6288	2.6965	4.0735	2.2127	1.0816	2.2062	4.6718	4.7102	4.2208	3.0942		1.8355	2.4795	3.1035
H12	3.9529	3.4658	4.5625	2.2270	1.0814	2.2216	5.4458	4.9377	4.4641	2.5045	1.8355		3.1035	2.5257
H13	2.6288	2.6965	4.0735	2.2127	2.2062	1.0816	4.6718	4.2208	4.7102	3.0942	2.4795	3.1035		1.8355
H14	3.9529	3.4658	4.5625	2.2270	2.2216	1.0814	5.4458	4.4641	4.9377	2.5045	3.1035	2.5257	1.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.334	O1	C2	C4	121.516
C2	C3	H7	110.092	C2	C3	H8	109.678
C2	C3	H9	109.678	C2	C4	C5	117.337
C2	C4	C6	117.337	C2	C4	H10	116.396
C3	C2	C4	116.150	C4	C5	C6	60.537
C4	C5	H11	115.828	C4	C5	H12	117.074
C4	C6	C5	60.537	C4	C6	H13	115.828
C4	C6	H14	117.074	C5	C4	C6	58.927
C5	C4	H10	117.286	C5	C6	H13	117.187
C5	C6	H14	118.576	C6	C4	H10	117.286
C6	C5	H11	117.187	C6	C5	H12	118.576
H7	C3	H8	109.951	H7	C3	H9	109.951
H8	C3	H9	107.448	H11	C5	H12	116.114
H13	C6	H14	116.114

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

using model chemistry: CCSD/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/TZVP

States and conformations

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