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	hartrees
Energy at 0K	-270.127378
Energy at 298.15K	-270.135921
HF Energy	-270.127378
Nuclear repulsion energy	227.795687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3163	6.88
2	A'	3136	3093	9.44
3	A'	3117	3074	10.74
4	A'	3103	3060	8.49
5	A'	2979	2938	3.33
6	A'	1650	1627	77.59
7	A'	1468	1447	1.74
8	A'	1460	1440	22.74
9	A'	1390	1371	125.38
10	A'	1378	1359	17.23
11	A'	1213	1197	29.90
12	A'	1189	1172	66.18
13	A'	1097	1082	18.25
14	A'	1059	1045	14.72
15	A'	972	958	40.11
16	A'	912	900	25.69
17	A'	810	799	2.68
18	A'	747	736	0.14
19	A'	580	572	6.03
20	A'	374	369	4.65
21	A'	235	232	4.99
22	A"	3191	3147	0.60
23	A"	3101	3058	12.28
24	A"	3050	3008	8.61
25	A"	1475	1455	13.78
26	A"	1450	1430	7.67
27	A"	1201	1184	0.11
28	A"	1110	1095	1.17
29	A"	1101	1085	5.82
30	A"	1045	1031	8.03
31	A"	871	859	1.96
32	A"	808	797	3.22
33	A"	599	591	0.61
34	A"	247	244	0.11
35	A"	138	137	0.28
36	A"	70	69	2.73

Atom	x (Å)	y (Å)	z (Å)
O1	-1.510	-0.558	0.000
C2	-0.269	-0.765	0.000
C3	0.303	-2.169	0.000
C4	0.707	0.363	0.000
C5	0.303	1.648	0.751
C6	0.303	1.648	-0.751
H7	-0.512	-2.907	0.000
H8	0.943	-2.327	-0.888
H9	0.943	-2.327	0.888
H10	1.766	0.091	0.000
H11	-0.667	1.608	1.254
H12	1.091	2.182	1.287
H13	-0.667	1.608	-1.254
H14	1.091	2.182	-1.287

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2583	2.4258	2.4005	2.9527	2.9527	2.5520	3.1520	3.1520	3.3390	2.6407	3.9914	2.6407	3.9914
C2	1.2583		1.5166	1.4915	2.5911	2.5911	2.1556	2.1673	2.1673	2.2070	2.7129	3.4918	2.7129	3.4918
C3	2.4258	1.5166		2.5648	3.8907	3.8907	1.0991	1.1058	1.1058	2.6922	4.0964	4.6061	4.0964	4.6061
C4	2.4005	1.4915	2.5648		1.5419	1.5419	3.4898	2.8429	2.8429	1.0931	2.2375	2.2612	2.2375	2.2612
C5	2.9527	2.5911	3.8907	1.5419		1.5020	4.6877	4.3470	4.0285	2.2641	1.0931	1.0925	2.2273	2.2494
C6	2.9527	2.5911	3.8907	1.5419	1.5020		4.6877	4.0285	4.3470	2.2641	2.2273	2.2494	1.0931	1.0925
H7	2.5520	2.1556	1.0991	3.4898	4.6877	4.6877		1.8005	1.8005	3.7647	4.6879	5.4886	4.6879	5.4886
H8	3.1520	2.1673	1.1058	2.8429	4.3470	4.0285	1.8005		1.7760	2.7040	4.7603	5.0086	4.2670	4.5293
H9	3.1520	2.1673	1.1058	2.8429	4.0285	4.3470	1.8005	1.7760		2.7040	4.2670	4.5293	4.7603	5.0086
H10	3.3390	2.2070	2.6922	1.0931	2.2641	2.2641	3.7647	2.7040	2.7040		3.1284	2.5464	3.1284	2.5464
H11	2.6407	2.7129	4.0964	2.2375	1.0931	2.2273	4.6879	4.7603	4.2670	3.1284		1.8496	2.5074	3.1425
H12	3.9914	3.4918	4.6061	2.2612	1.0925	2.2494	5.4886	5.0086	4.5293	2.5464	1.8496		3.1425	2.5740
H13	2.6407	2.7129	4.0964	2.2375	2.2273	1.0931	4.6879	4.2670	4.7603	3.1284	2.5074	3.1425		1.8496
H14	3.9914	3.4918	4.6061	2.2612	2.2494	1.0925	5.4886	4.5293	5.0086	2.5464	3.1425	2.5740	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.625	O1	C2	C4	121.381
C2	C3	H7	109.969	C2	C3	H8	110.495
C2	C3	H9	110.495	C2	C4	C5	117.331
C2	C4	C6	117.331	C2	C4	H10	116.426
C3	C2	C4	116.994	C4	C5	C6	60.852
C4	C5	H11	115.181	C4	C5	H12	117.238
C4	C6	C5	60.852	C4	C6	H13	115.181
C4	C6	H14	117.238	C5	C4	C6	58.297
C5	C4	H10	117.450	C5	C6	H13	117.378
C5	C6	H14	119.381	C6	C4	H10	117.450
C6	C5	H11	117.378	C6	C5	H12	119.381
H7	C3	H8	109.491	H7	C3	H9	109.491
H8	C3	H9	106.842	H11	C5	H12	115.612
H13	C6	H14	115.612

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	-0.412
2	C	0.363
3	C	-0.528
4	C	-0.252
5	C	-0.290
6	C	-0.290
7	H	0.185
8	H	0.179
9	H	0.179
10	H	0.152
11	H	0.191
12	H	0.165
13	H	0.191
14	H	0.165

	x	y	z	Total
	2.987	0.085	0.000	2.989
CHELPG
AIM
ESP

	x	y	z
x	7.887	0.234	0.000
y	0.234	9.401	0.000
z	0.000	0.000	6.436

<r²>	170.878
(<r²>)^1/2	13.072

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)