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	hartrees
Energy at 0K	-270.197912
Energy at 298.15K	-270.206355
HF Energy	-270.197912
Nuclear repulsion energy	228.961628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3133	5.80
2	A'	3112	3060	12.80
3	A'	3108	3057	7.86
4	A'	3088	3037	10.32
5	A'	2981	2932	2.80
6	A'	1736	1708	104.62
7	A'	1461	1437	9.03
8	A'	1445	1421	13.55
9	A'	1382	1359	109.87
10	A'	1347	1325	11.66
11	A'	1209	1189	3.23
12	A'	1167	1148	91.37
13	A'	1084	1066	17.42
14	A'	1028	1011	11.42
15	A'	948	932	54.40
16	A'	916	901	4.94
17	A'	790	777	3.73
18	A'	738	726	0.15
19	A'	576	566	7.58
20	A'	364	358	4.21
21	A'	235	231	4.25
22	A"	3172	3120	0.48
23	A"	3088	3037	14.59
24	A"	3045	2995	7.45
25	A"	1454	1430	10.08
26	A"	1424	1401	4.01
27	A"	1184	1164	0.11
28	A"	1095	1077	1.84
29	A"	1050	1033	1.23
30	A"	1019	1002	6.98
31	A"	853	839	0.02
32	A"	820	806	3.90
33	A"	585	575	0.74
34	A"	247	243	0.21
35	A"	130	127	0.23
36	A"	73	72	2.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.492	-0.554	0.000
C2	-0.278	-0.760	0.000
C3	0.300	-2.166	0.000
C4	0.706	0.369	0.000
C5	0.300	1.640	0.746
C6	0.300	1.640	-0.746
H7	-0.511	-2.908	0.000
H8	0.943	-2.318	-0.886
H9	0.943	-2.318	0.886
H10	1.768	0.101	0.000
H11	-0.671	1.593	1.248
H12	1.089	2.177	1.280
H13	-0.671	1.593	-1.248
H14	1.089	2.177	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2313	2.4106	2.3838	2.9295	2.9295	2.5503	3.1348	3.1348	3.3250	2.6156	3.9701	2.6156	3.9701
C2	1.2313		1.5203	1.4975	2.5792	2.5792	2.1606	2.1687	2.1687	2.2198	2.6926	3.4839	2.6926	3.4839
C3	2.4106	1.5203		2.5671	3.8787	3.8787	1.0994	1.1055	1.1055	2.7008	4.0783	4.5965	4.0783	4.5965
C4	2.3838	1.4975	2.5671		1.5291	1.5291	3.4955	2.8389	2.8389	1.0950	2.2257	2.2489	2.2257	2.2489
C5	2.9295	2.5792	3.8787	1.5291		1.4923	4.6799	4.3295	4.0123	2.2539	1.0943	1.0939	2.2189	2.2402
C6	2.9295	2.5792	3.8787	1.5291	1.4923		4.6799	4.0123	4.3295	2.2539	2.2189	2.2402	1.0943	1.0939
H7	2.5503	2.1606	1.0994	3.4955	4.6799	4.6799		1.8024	1.8024	3.7747	4.6737	5.4829	4.6737	5.4829
H8	3.1348	2.1687	1.1055	2.8389	4.3295	4.0123	1.8024		1.7729	2.7050	4.7389	4.9923	4.2463	4.5148
H9	3.1348	2.1687	1.1055	2.8389	4.0123	4.3295	1.8024	1.7729		2.7050	4.2463	4.5148	4.7389	4.9923
H10	3.3250	2.2198	2.7008	1.0950	2.2539	2.2539	3.7747	2.7050	2.7050		3.1197	2.5320	3.1197	2.5320
H11	2.6156	2.6926	4.0783	2.2257	1.0943	2.2189	4.6737	4.7389	4.2463	3.1197		1.8549	2.4968	3.1361
H12	3.9701	3.4839	4.5965	2.2489	1.0939	2.2402	5.4829	4.9923	4.5148	2.5320	1.8549		3.1361	2.5610
H13	2.6156	2.6926	4.0783	2.2257	2.2189	1.0943	4.6737	4.2463	4.7389	3.1197	2.4968	3.1361		1.8549
H14	3.9701	3.4839	4.5965	2.2489	2.2402	1.0939	5.4829	4.5148	4.9923	2.5320	3.1361	2.5610	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.997	O1	C2	C4	121.441
C2	C3	H7	110.089	C2	C3	H8	110.372
C2	C3	H9	110.372	C2	C4	C5	116.891
C2	C4	C6	116.891	C2	C4	H10	116.935
C3	C2	C4	116.562	C4	C5	C6	60.792
C4	C5	H11	115.070	C4	C5	H12	117.077
C4	C6	C5	60.792	C4	C6	H13	115.070
C4	C6	H14	117.077	C5	C4	C6	58.416
C5	C4	H10	117.429	C5	C6	H13	117.320
C5	C6	H14	119.238	C6	C4	H10	117.429
C6	C5	H11	117.320	C6	C5	H12	119.238
H7	C3	H8	109.666	H7	C3	H9	109.666
H8	C3	H9	106.614	H11	C5	H12	115.917
H13	C6	H14	115.917

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

using model chemistry: PBEPBEultrafine/6-31G*

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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Number	Element	Mulliken
1	O	-0.435
2	C	0.444
3	C	-0.582
4	C	-0.216
5	C	-0.321
6	C	-0.321
7	H	0.190
8	H	0.183
9	H	0.183
10	H	0.151
11	H	0.192
12	H	0.170
13	H	0.192
14	H	0.170

	x	y	z	Total
	2.670	0.052	0.000	2.671
CHELPG
AIM
ESP

	x	y	z
x	7.875	0.257	0.000
y	0.257	9.621	0.000
z	0.000	0.000	6.586

<r²>	169.420
(<r²>)^1/2	13.016

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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