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	hartrees
Energy at 0K	-269.633604
Energy at 298.15K	-269.642475
HF Energy	-268.887901
Nuclear repulsion energy	231.563229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3108	9.94
2	A'	3287	3042	10.08
3	A'	3266	3022	11.84
4	A'	3258	3014	11.56
5	A'	3147	2912	3.99
6	A'	1911	1769	154.92
7	A'	1592	1473	14.83
8	A'	1550	1434	15.44
9	A'	1509	1396	110.53
10	A'	1469	1359	8.17
11	A'	1289	1193	9.85
12	A'	1262	1168	76.60
13	A'	1174	1086	13.20
14	A'	1133	1048	9.25
15	A'	1031	954	42.92
16	A'	974	902	19.83
17	A'	849	786	1.10
18	A'	791	732	0.21
19	A'	623	576	15.55
20	A'	389	360	4.21
21	A'	252	233	4.34
22	A"	3345	3095	0.41
23	A"	3252	3009	15.51
24	A"	3214	2974	12.41
25	A"	1558	1441	11.32
26	A"	1539	1424	4.82
27	A"	1277	1182	0.33
28	A"	1194	1105	2.11
29	A"	1164	1077	2.41
30	A"	1119	1036	3.64
31	A"	949	878	0.84
32	A"	885	818	7.08
33	A"	636	589	2.58
34	A"	275	254	0.49
35	A"	148	136	0.02
36	A"	71	66	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.468	-0.558	0.000
C2	-0.284	-0.757	0.000
C3	0.297	-2.148	0.000
C4	0.693	0.371	0.000
C5	0.297	1.626	0.742
C6	0.297	1.626	-0.742
H7	-0.500	-2.882	0.000
H8	0.927	-2.290	-0.877
H9	0.927	-2.290	0.877
H10	1.738	0.105	0.000
H11	-0.658	1.598	1.239
H12	1.079	2.157	1.261
H13	-0.658	1.598	-1.239
H14	1.079	2.157	-1.261

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2010	2.3763	2.3517	2.9044	2.9044	2.5175	3.0832	3.0832	3.2741	2.6147	3.9301	2.6147	3.9301
C2	1.2010		1.5080	1.4913	2.5623	2.5623	2.1359	2.1413	2.1413	2.1978	2.6867	3.4547	2.6867	3.4547
C3	2.3763	1.5080		2.5496	3.8464	3.8464	1.0835	1.0886	1.0886	2.6742	4.0595	4.5534	4.0595	4.5534
C4	2.3517	1.4913	2.5496		1.5109	1.5109	3.4640	2.8108	2.8108	1.0789	2.2058	2.2203	2.2058	2.2203
C5	2.9044	2.5623	3.8464	1.5109		1.4841	4.6373	4.2836	3.9683	2.2228	1.0773	1.0780	2.1995	2.2146
C6	2.9044	2.5623	3.8464	1.5109	1.4841		4.6373	3.9683	4.2836	2.2228	2.1995	2.2146	1.0773	1.0780
H7	2.5175	2.1359	1.0835	3.4640	4.6373	4.6373		1.7765	1.7765	3.7321	4.6502	5.4285	4.6502	5.4285
H8	3.0832	2.1413	1.0886	2.8108	4.2836	3.9683	1.7765		1.7531	2.6757	4.7012	4.9359	4.2139	4.4656
H9	3.0832	2.1413	1.0886	2.8108	3.9683	4.2836	1.7765	1.7531		2.6757	4.2139	4.4656	4.7012	4.9359
H10	3.2741	2.1978	2.6742	1.0789	2.2228	2.2228	3.7321	2.6757	2.6757		3.0833	2.4971	3.0833	2.4971
H11	2.6147	2.6867	4.0595	2.2058	1.0773	2.1995	4.6502	4.7012	4.2139	3.0833		1.8251	2.4777	3.0950
H12	3.9301	3.4547	4.5534	2.2203	1.0780	2.2146	5.4285	4.9359	4.4656	2.4971	1.8251		3.0950	2.5218
H13	2.6147	2.6867	4.0595	2.2058	2.1995	1.0773	4.6502	4.2139	4.7012	3.0833	2.4777	3.0950		1.8251
H14	3.9301	3.4547	4.5534	2.2203	2.2146	1.0780	5.4285	4.4656	4.9359	2.4971	3.0950	2.5218	1.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.205	O1	C2	C4	121.359
C2	C3	H7	109.938	C2	C3	H8	110.058
C2	C3	H9	110.058	C2	C4	C5	117.177
C2	C4	C6	117.177	C2	C4	H10	116.631
C3	C2	C4	116.436	C4	C5	C6	60.586
C4	C5	H11	115.899	C4	C5	H12	117.116
C4	C6	C5	60.586	C4	C6	H13	115.899
C4	C6	H14	117.116	C5	C4	C6	58.828
C5	C4	H10	117.279	C5	C6	H13	117.462
C5	C6	H14	118.773	C6	C4	H10	117.279
C6	C5	H11	117.462	C6	C5	H12	118.773
H7	C3	H8	109.745	H7	C3	H9	109.745
H8	C3	H9	107.256	H11	C5	H12	115.727
H13	C6	H14	115.727

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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