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	hartrees
Energy at 0K	-270.488395
Energy at 298.15K	-270.496827
HF Energy	-270.488395
Nuclear repulsion energy	228.103999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3140	15.53
2	A'	3077	3069	16.22
3	A'	3062	3055	16.65
4	A'	3052	3044	16.84
5	A'	2952	2944	5.96
6	A'	1688	1684	116.62
7	A'	1456	1452	5.77
8	A'	1447	1443	19.28
9	A'	1364	1361	92.77
10	A'	1351	1347	10.95
11	A'	1186	1183	21.58
12	A'	1150	1147	76.41
13	A'	1082	1079	17.82
14	A'	1023	1020	10.04
15	A'	932	930	67.32
16	A'	874	872	21.71
17	A'	796	794	4.05
18	A'	724	722	0.27
19	A'	571	570	6.77
20	A'	364	363	4.11
21	A'	233	233	3.78
22	A"	3132	3124	0.21
23	A"	3051	3044	25.41
24	A"	2999	2992	15.65
25	A"	1456	1452	10.03
26	A"	1429	1426	4.42
27	A"	1188	1185	0.28
28	A"	1094	1091	1.93
29	A"	1053	1051	1.60
30	A"	1022	1019	4.82
31	A"	844	842	1.61
32	A"	782	780	2.98
33	A"	586	585	1.17
34	A"	246	245	0.21
35	A"	138	137	0.10
36	A"	66	66	1.87

Atom	x (Å)	y (Å)	z (Å)
O1	-1.498	-0.572	0.000
C2	-0.285	-0.766	0.000
C3	0.305	-2.177	0.000
C4	0.698	0.371	0.000
C5	0.305	1.656	0.749
C6	0.305	1.656	-0.749
H7	-0.501	-2.919	0.000
H8	0.945	-2.329	-0.884
H9	0.945	-2.329	0.884
H10	1.757	0.104	0.000
H11	-0.661	1.626	1.253
H12	1.099	2.181	1.281
H13	-0.661	1.626	-1.253
H14	1.099	2.181	-1.281

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2277	2.4134	2.3897	2.9618	2.9618	2.5503	3.1361	3.1361	3.3238	2.6648	3.9949	2.6648	3.9949
C2	1.2277		1.5292	1.5033	2.6029	2.6029	2.1641	2.1767	2.1767	2.2197	2.7267	3.4987	2.7267	3.4987
C3	2.4134	1.5292		2.5778	3.9053	3.9053	1.0958	1.1022	1.1022	2.7036	4.1192	4.6108	4.1192	4.6108
C4	2.3897	1.5033	2.5778		1.5387	1.5387	3.5020	2.8516	2.8516	1.0916	2.2350	2.2533	2.2350	2.2533
C5	2.9618	2.6029	3.9053	1.5387		1.4978	4.7057	4.3540	4.0384	2.2536	1.0901	1.0905	2.2229	2.2420
C6	2.9618	2.6029	3.9053	1.5387	1.4978		4.7057	4.0384	4.3540	2.2536	2.2229	2.2420	1.0901	1.0905
H7	2.5503	2.1641	1.0958	3.5020	4.7057	4.7057		1.7947	1.7947	3.7733	4.7180	5.4965	4.7180	5.4965
H8	3.1361	2.1767	1.1022	2.8516	4.3540	4.0384	1.7947		1.7686	2.7130	4.7742	5.0050	4.2850	4.5298
H9	3.1361	2.1767	1.1022	2.8516	4.0384	4.3540	1.7947	1.7686		2.7130	4.2850	4.5298	4.7742	5.0050
H10	3.3238	2.2197	2.7036	1.0916	2.2536	2.2536	3.7733	2.7130	2.7130		3.1202	2.5273	3.1202	2.5273
H11	2.6648	2.7267	4.1192	2.2350	1.0901	2.2229	4.7180	4.7742	4.2850	3.1202		1.8458	2.5056	3.1347
H12	3.9949	3.4987	4.6108	2.2533	1.0905	2.2420	5.4965	5.0050	4.5298	2.5273	1.8458		3.1347	2.5619
H13	2.6648	2.7267	4.1192	2.2350	2.2229	1.0901	4.7180	4.2850	4.7742	3.1202	2.5056	3.1347		1.8458
H14	3.9949	3.4987	4.6108	2.2533	2.2420	1.0905	5.4965	4.5298	5.0050	2.5273	3.1347	2.5619	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.804	O1	C2	C4	121.767
C2	C3	H7	109.957	C2	C3	H8	110.580
C2	C3	H9	110.580	C2	C4	C5	117.660
C2	C4	C6	117.660	C2	C4	H10	116.713
C3	C2	C4	116.430	C4	C5	C6	60.874
C4	C5	H11	115.411	C4	C5	H12	116.939
C4	C6	C5	60.874	C4	C6	H13	115.411
C4	C6	H14	116.939	C5	C4	C6	58.252
C5	C4	H10	116.893	C5	C6	H13	117.533
C5	C6	H14	119.200	C6	C4	H10	116.893
C6	C5	H11	117.533	C6	C5	H12	119.200
H7	C3	H8	109.476	H7	C3	H9	109.476
H8	C3	H9	106.711	H11	C5	H12	115.662
H13	C6	H14	115.662

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	O	-0.289
2	C	0.288
3	C	-0.667
4	C	-0.278
5	C	-0.378
6	C	-0.378
7	H	0.221
8	H	0.216
9	H	0.216
10	H	0.192
11	H	0.222
12	H	0.207
13	H	0.222
14	H	0.207

	x	y	z	Total
	2.722	0.127	0.000	2.725
CHELPG
AIM
ESP

	x	y	z
x	8.360	0.186	0.000
y	0.186	10.526	0.000
z	0.000	0.000	7.187

<r²>	171.893
(<r²>)^1/2	13.111

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

using model chemistry: BLYP/6-311G*

States and conformations

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