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	hartrees
Energy at 0K	-269.907041
Energy at 298.15K	-269.915777
HF Energy	-268.863808
Nuclear repulsion energy	230.942765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3133	2.90
2	A'	3238	3067	5.91
3	A'	3218	3048	6.33
4	A'	3205	3036	6.32
5	A'	3095	2931	1.85
6	A'	1864	1766	107.07
7	A'	1527	1447	12.27
8	A'	1500	1421	10.98
9	A'	1454	1377	92.18
10	A'	1412	1338	7.05
11	A'	1250	1184	6.40
12	A'	1222	1157	76.80
13	A'	1134	1074	11.77
14	A'	1094	1036	9.10
15	A'	998	945	36.25
16	A'	951	901	7.62
17	A'	818	775	1.30
18	A'	767	727	0.14
19	A'	600	569	14.09
20	A'	374	355	3.95
21	A'	244	231	4.11
22	A"	3296	3122	0.40
23	A"	3201	3032	8.20
24	A"	3169	3002	5.43
25	A"	1509	1429	7.93
26	A"	1480	1402	2.80
27	A"	1233	1167	0.19
28	A"	1157	1096	1.32
29	A"	1123	1064	1.52
30	A"	1077	1020	3.31
31	A"	921	872	0.93
32	A"	858	812	4.42
33	A"	613	581	1.61
34	A"	268	254	0.49
35	A"	155	147	0.02
36	A"	68	65	1.61

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.548	0.000
C2	-0.282	-0.755	0.000
C3	0.296	-2.154	0.000
C4	0.702	0.369	0.000
C5	0.296	1.625	0.746
C6	0.296	1.625	-0.746
H7	-0.506	-2.889	0.000
H8	0.930	-2.293	-0.880
H9	0.930	-2.293	0.880
H10	1.751	0.101	0.000
H11	-0.664	1.582	1.242
H12	1.076	2.166	1.265
H13	-0.664	1.582	-1.242
H14	1.076	2.166	-1.265

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2086	2.3886	2.3605	2.8996	2.8996	2.5322	3.0971	3.0971	3.2881	2.5952	3.9320	2.5952	3.9320
C2	1.2086		1.5132	1.4942	2.5602	2.5602	2.1455	2.1469	2.1469	2.2055	2.6743	3.4605	2.6743	3.4605
C3	2.3886	1.5132		2.5553	3.8514	3.8514	1.0885	1.0934	1.0934	2.6831	4.0524	4.5679	4.0524	4.5679
C4	2.3605	1.4942	2.5553		1.5158	1.5158	3.4750	2.8136	2.8136	1.0821	2.2093	2.2288	2.2093	2.2288
C5	2.8996	2.5602	3.8514	1.5158		1.4912	4.6448	4.2893	3.9716	2.2347	1.0818	1.0816	2.2075	2.2231
C6	2.8996	2.5602	3.8514	1.5158	1.4912		4.6448	3.9716	4.2893	2.2347	2.2075	2.2231	1.0818	1.0816
H7	2.5322	2.1455	1.0885	3.4750	4.6448	4.6448		1.7865	1.7865	3.7462	4.6432	5.4455	4.6432	5.4455
H8	3.0971	2.1469	1.0934	2.8136	4.2893	3.9716	1.7865		1.7599	2.6799	4.6974	4.9505	4.2065	4.4783
H9	3.0971	2.1469	1.0934	2.8136	3.9716	4.2893	1.7865	1.7599		2.6799	4.2065	4.4783	4.6974	4.9505
H10	3.2881	2.2055	2.6831	1.0821	2.2347	2.2347	3.7462	2.6799	2.6799		3.0932	2.5138	3.0932	2.5138
H11	2.5952	2.6743	4.0524	2.2093	1.0818	2.2075	4.6432	4.6974	4.2065	3.0932		1.8353	2.4832	3.1065
H12	3.9320	3.4605	4.5679	2.2288	1.0816	2.2231	5.4455	4.9505	4.4783	2.5138	1.8353		3.1065	2.5297
H13	2.5952	2.6743	4.0524	2.2093	2.2075	1.0818	4.6432	4.2065	4.6974	3.0932	2.4832	3.1065		1.8353
H14	3.9320	3.4605	4.5679	2.2288	2.2231	1.0816	5.4455	4.4783	4.9505	2.5138	3.1065	2.5297	1.8353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.312	O1	C2	C4	121.343
C2	C3	H7	110.038	C2	C3	H8	109.856
C2	C3	H9	109.856	C2	C4	C5	116.542
C2	C4	C6	116.542	C2	C4	H10	116.848
C3	C2	C4	116.345	C4	C5	C6	60.535
C4	C5	H11	115.523	C4	C5	H12	117.216
C4	C6	C5	60.535	C4	C6	H13	115.523
C4	C6	H14	117.216	C5	C4	C6	58.930
C5	C4	H10	117.702	C5	C6	H13	117.288
C5	C6	H14	118.689	C6	C4	H10	117.702
C6	C5	H11	117.288	C6	C5	H12	118.689
H7	C3	H8	109.931	H7	C3	H9	109.931
H8	C3	H9	107.186	H11	C5	H12	116.066
H13	C6	H14	116.066

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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