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	hartrees
Energy at 0K	-270.197907
Energy at 298.15K	-270.206364
HF Energy	-270.197907
Nuclear repulsion energy	228.969736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3141	5.86
2	A'	3113	3068	12.23
3	A'	3108	3064	8.43
4	A'	3089	3045	10.29
5	A'	2981	2938	2.81
6	A'	1736	1712	104.53
7	A'	1462	1441	9.04
8	A'	1446	1425	13.51
9	A'	1382	1362	109.13
10	A'	1348	1328	11.73
11	A'	1209	1191	3.53
12	A'	1168	1151	91.09
13	A'	1085	1069	17.81
14	A'	1028	1014	11.40
15	A'	949	935	53.75
16	A'	916	903	5.95
17	A'	791	780	3.79
18	A'	739	728	0.15
19	A'	575	567	7.51
20	A'	364	359	4.18
21	A'	234	231	4.30
22	A"	3173	3127	0.51
23	A"	3089	3045	14.58
24	A"	3045	3001	7.44
25	A"	1455	1434	10.09
26	A"	1425	1404	4.01
27	A"	1185	1168	0.10
28	A"	1096	1080	1.87
29	A"	1051	1036	1.25
30	A"	1020	1005	6.95
31	A"	853	841	0.03
32	A"	820	808	3.88
33	A"	586	577	0.75
34	A"	247	243	0.20
35	A"	140	138	0.19
36	A"	71	70	2.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.492	-0.553	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	1.592	1.248
H12	1.089	2.177	1.281
H13	-0.671	1.592	-1.248
H14	1.089	2.177	-1.281

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2313	2.4107	2.3837	2.9288	2.9288	2.5507	3.1347	3.1347	3.3251	2.6147	3.9695	2.6147	3.9695
C2	1.2313		1.5202	1.4976	2.5789	2.5789	2.1607	2.1686	2.1686	2.2201	2.6921	3.4838	2.6921	3.4838
C3	2.4107	1.5202		2.5671	3.8785	3.8785	1.0994	1.1055	1.1055	2.7012	4.0778	4.5965	4.0778	4.5965
C4	2.3837	1.4976	2.5671		1.5291	1.5291	3.4956	2.8387	2.8387	1.0950	2.2257	2.2490	2.2257	2.2490
C5	2.9288	2.5789	3.8785	1.5291		1.4924	4.6797	4.3292	4.0120	2.2539	1.0943	1.0939	2.2189	2.2403
C6	2.9288	2.5789	3.8785	1.5291	1.4924		4.6797	4.0120	4.3292	2.2539	2.2189	2.2403	1.0943	1.0939
H7	2.5507	2.1607	1.0994	3.4956	4.6797	4.6797		1.8024	1.8024	3.7752	4.6733	5.4829	4.6733	5.4829
H8	3.1347	2.1686	1.1055	2.8387	4.3292	4.0120	1.8024		1.7729	2.7053	4.7384	4.9923	4.2457	4.5147
H9	3.1347	2.1686	1.1055	2.8387	4.0120	4.3292	1.8024	1.7729		2.7053	4.2457	4.5147	4.7384	4.9923
H10	3.3251	2.2201	2.7012	1.0950	2.2539	2.2539	3.7752	2.7053	2.7053		3.1197	2.5321	3.1197	2.5321
H11	2.6147	2.6921	4.0778	2.2257	1.0943	2.2189	4.6733	4.7384	4.2457	3.1197		1.8549	2.4967	3.1361
H12	3.9695	3.4838	4.5965	2.2490	1.0939	2.2403	5.4829	4.9923	4.5147	2.5321	1.8549		3.1361	2.5612
H13	2.6147	2.6921	4.0778	2.2257	2.2189	1.0943	4.6733	4.2457	4.7384	3.1197	2.4967	3.1361		1.8549
H14	3.9695	3.4838	4.5965	2.2490	2.2403	1.0939	5.4829	4.5147	4.9923	2.5321	3.1361	2.5612	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.008	O1	C2	C4	121.430
C2	C3	H7	110.103	C2	C3	H8	110.365
C2	C3	H9	110.365	C2	C4	C5	116.869
C2	C4	C6	116.869	C2	C4	H10	116.961
C3	C2	C4	116.562	C4	C5	C6	60.792
C4	C5	H11	115.069	C4	C5	H12	117.079
C4	C6	C5	60.792	C4	C6	H13	115.069
C4	C6	H14	117.079	C5	C4	C6	58.416
C5	C4	H10	117.430	C5	C6	H13	117.316
C5	C6	H14	119.243	C6	C4	H10	117.430
C6	C5	H11	117.316	C6	C5	H12	119.243
H7	C3	H8	109.664	H7	C3	H9	109.664
H8	C3	H9	106.615	H11	C5	H12	115.916
H13	C6	H14	115.916

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

using model chemistry: PBEPBE/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	0.050	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>	169.401
(<r²>)^1/2	13.015

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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