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	hartrees
Energy at 0K	-269.629841
Energy at 298.15K	-269.638717
HF Energy	-268.887937
Nuclear repulsion energy	231.625368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3123	9.50
2	A'	3290	3057	9.78
3	A'	3269	3037	11.56
4	A'	3260	3029	11.11
5	A'	3150	2926	3.83
6	A'	1918	1782	155.62
7	A'	1593	1480	15.11
8	A'	1550	1440	15.45
9	A'	1510	1403	111.35
10	A'	1469	1365	8.40
11	A'	1290	1199	9.45
12	A'	1263	1174	76.80
13	A'	1175	1091	13.41
14	A'	1133	1053	9.29
15	A'	1032	959	42.46
16	A'	976	907	19.83
17	A'	850	789	1.09
18	A'	792	736	0.21
19	A'	624	579	15.75
20	A'	389	362	4.21
21	A'	252	235	4.35
22	A"	3347	3110	0.42
23	A"	3254	3024	15.00
24	A"	3217	2989	11.99
25	A"	1558	1447	11.43
26	A"	1539	1430	4.97
27	A"	1277	1187	0.34
28	A"	1194	1110	2.13
29	A"	1164	1082	2.45
30	A"	1120	1041	3.72
31	A"	951	883	0.89
32	A"	886	823	7.10
33	A"	637	592	2.55
34	A"	275	256	0.48
35	A"	148	137	0.02
36	A"	71	66	1.87

Atom	x (Å)	y (Å)	z (Å)
O1	-1.467	-0.558	0.000
C2	-0.284	-0.757	0.000
C3	0.297	-2.148	0.000
C4	0.692	0.371	0.000
C5	0.297	1.626	0.742
C6	0.297	1.626	-0.742
H7	-0.500	-2.881	0.000
H8	0.927	-2.290	-0.876
H9	0.927	-2.290	0.876
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		1.2001	2.3752	2.3507	2.9036	2.9036	2.5164	3.0821	3.0821	3.2728	2.6142	3.9291	2.6142	3.9291
C2	1.2001		1.5077	1.4911	2.5618	2.5618	2.1354	2.1410	2.1410	2.1974	2.6864	3.4541	2.6864	3.4541
C3	2.3752	1.5077		2.5493	3.8458	3.8458	1.0833	1.0884	1.0884	2.6740	4.0590	4.5527	4.0590	4.5527
C4	2.3507	1.4911	2.5493		1.5106	1.5106	3.4635	2.8107	2.8107	1.0787	2.2054	2.2198	2.2054	2.2198
C5	2.9036	2.5618	3.8458	1.5106		1.4838	4.6365	4.2831	3.9679	2.2223	1.0772	1.0778	2.1991	2.2142
C6	2.9036	2.5618	3.8458	1.5106	1.4838		4.6365	3.9679	4.2831	2.2223	2.1991	2.2142	1.0772	1.0778
H7	2.5164	2.1354	1.0833	3.4635	4.6365	4.6365		1.7762	1.7762	3.7316	4.6494	5.4276	4.6494	5.4276
H8	3.0821	2.1410	1.0884	2.8107	4.2831	3.9679	1.7762		1.7527	2.6757	4.7006	4.9353	4.2135	4.4652
H9	3.0821	2.1410	1.0884	2.8107	3.9679	4.2831	1.7762	1.7527		2.6757	4.2135	4.4652	4.7006	4.9353
H10	3.2728	2.1974	2.6740	1.0787	2.2223	2.2223	3.7316	2.6757	2.6757		3.0827	2.4964	3.0827	2.4964
H11	2.6142	2.6864	4.0590	2.2054	1.0772	2.1991	4.6494	4.7006	4.2135	3.0827		1.8248	2.4773	3.0945
H12	3.9291	3.4541	4.5527	2.2198	1.0778	2.2142	5.4276	4.9353	4.4652	2.4964	1.8248		3.0945	2.5212
H13	2.6142	2.6864	4.0590	2.2054	2.1991	1.0772	4.6494	4.2135	4.7006	3.0827	2.4773	3.0945		1.8248
H14	3.9291	3.4541	4.5527	2.2198	2.2142	1.0778	5.4276	4.4652	4.9353	2.4964	3.0945	2.5212	1.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.199	O1	C2	C4	121.352
C2	C3	H7	109.931	C2	C3	H8	110.066
C2	C3	H9	110.066	C2	C4	C5	117.185
C2	C4	C6	117.185	C2	C4	H10	116.630
C3	C2	C4	116.450	C4	C5	C6	60.585
C4	C5	H11	115.901	C4	C5	H12	117.117
C4	C6	C5	60.585	C4	C6	H13	115.901
C4	C6	H14	117.117	C5	C4	C6	58.830
C5	C4	H10	117.271	C5	C6	H13	117.464
C5	C6	H14	118.768	C6	C4	H10	117.271
C6	C5	H11	117.464	C6	C5	H12	118.768
H7	C3	H8	109.742	H7	C3	H9	109.742
H8	C3	H9	107.254	H11	C5	H12	115.727
H13	C6	H14	115.727

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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