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	hartrees
Energy at 0K	-269.887316
Energy at 298.15K	-269.896076
HF Energy	-268.920311
Nuclear repulsion energy	230.400504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3131	7.28
2	A'	3212	3068	8.35
3	A'	3181	3039	10.61
4	A'	3178	3036	10.96
5	A'	3062	2925	4.70
6	A'	1786	1706	120.99
7	A'	1536	1468	9.33
8	A'	1497	1430	11.66
9	A'	1448	1383	84.88
10	A'	1416	1352	6.47
11	A'	1247	1191	18.45
12	A'	1215	1161	69.17
13	A'	1140	1089	7.76
14	A'	1117	1067	9.17
15	A'	993	949	45.78
16	A'	931	889	16.93
17	A'	831	794	1.29
18	A'	763	729	0.47
19	A'	601	574	11.84
20	A'	380	363	3.47
21	A'	246	235	3.77
22	A"	3265	3119	0.40
23	A"	3174	3032	13.64
24	A"	3131	2991	11.11
25	A"	1504	1437	7.99
26	A"	1497	1430	2.62
27	A"	1243	1187	0.31
28	A"	1166	1114	2.14
29	A"	1138	1087	2.47
30	A"	1075	1027	1.03
31	A"	913	872	0.07
32	A"	857	819	6.95
33	A"	611	584	2.53
34	A"	270	258	0.58
35	A"	148	141	0.00
36	A"	72	68	1.63

Atom	x (Å)	y (Å)	z (Å)
O1	-1.486	-0.559	0.000
C2	-0.286	-0.759	0.000
C3	0.303	-2.153	0.000
C4	0.694	0.369	0.000
C5	0.303	1.630	0.746
C6	0.303	1.630	-0.746
H7	-0.493	-2.896	0.000
H8	0.936	-2.286	-0.882
H9	0.936	-2.286	0.882
H10	1.742	0.098	0.000
H11	-0.659	1.606	1.240
H12	1.091	2.161	1.263
H13	-0.659	1.606	-1.240
H14	1.091	2.161	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2175	2.3969	2.3701	2.9242	2.9242	2.5391	3.1030	3.1030	3.2947	2.6284	3.9540	2.6284	3.9540
C2	1.2175		1.5136	1.4944	2.5712	2.5712	2.1467	2.1450	2.1450	2.2012	2.6963	3.4662	2.6963	3.4662
C3	2.3969	1.5136		2.5530	3.8565	3.8565	1.0885	1.0935	1.0935	2.6718	4.0739	4.5637	4.0739	4.5637
C4	2.3701	1.4944	2.5530		1.5162	1.5162	3.4743	2.8080	2.8080	1.0825	2.2132	2.2274	2.2132	2.2274
C5	2.9242	2.5712	3.8565	1.5162		1.4914	4.6555	4.2876	3.9691	2.2307	1.0818	1.0816	2.2064	2.2222
C6	2.9242	2.5712	3.8565	1.5162	1.4914		4.6555	3.9691	4.2876	2.2307	2.2064	2.2222	1.0818	1.0816
H7	2.5391	2.1467	1.0885	3.4743	4.6555	4.6555		1.7870	1.7870	3.7359	4.6723	5.4471	4.6723	5.4471
H8	3.1030	2.1450	1.0935	2.8080	4.2876	3.9691	1.7870		1.7632	2.6658	4.7107	4.9389	4.2212	4.4652
H9	3.1030	2.1450	1.0935	2.8080	3.9691	4.2876	1.7870	1.7632		2.6658	4.2212	4.4652	4.7107	4.9389
H10	3.2947	2.2012	2.6718	1.0825	2.2307	2.2307	3.7359	2.6658	2.6658		3.0949	2.5051	3.0949	2.5051
H11	2.6284	2.6963	4.0739	2.2132	1.0818	2.2064	4.6723	4.7107	4.2212	3.0949		1.8359	2.4795	3.1041
H12	3.9540	3.4662	4.5637	2.2274	1.0816	2.2222	5.4471	4.9389	4.4652	2.5051	1.8359		3.1041	2.5266
H13	2.6284	2.6963	4.0739	2.2132	2.2064	1.0818	4.6723	4.2212	4.7107	3.0949	2.4795	3.1041		1.8359
H14	3.9540	3.4662	4.5637	2.2274	2.2222	1.0816	5.4471	4.4652	4.9389	2.5051	3.1041	2.5266	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.344	O1	C2	C4	121.510
C2	C3	H7	110.103	C2	C3	H8	109.665
C2	C3	H9	109.665	C2	C4	C5	117.302
C2	C4	C6	117.302	C2	C4	H10	116.432
C3	C2	C4	116.146	C4	C5	C6	60.540
C4	C5	H11	115.819	C4	C5	H12	117.070
C4	C6	C5	60.540	C4	C6	H13	115.819
C4	C6	H14	117.070	C5	C4	C6	58.920
C5	C4	H10	117.293	C5	C6	H13	117.173
C5	C6	H14	118.589	C6	C4	H10	117.293
C6	C5	H11	117.173	C6	C5	H12	118.589
H7	C3	H8	109.955	H7	C3	H9	109.955
H8	C3	H9	107.454	H11	C5	H12	116.121
H13	C6	H14	116.121

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

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

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