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	hartrees
Energy at 0K	-270.347950
Energy at 298.15K	-270.356449
HF Energy	-270.347950
Nuclear repulsion energy	226.634462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3161	11.89
2	A'	3114	3091	12.52
3	A'	3092	3068	14.01
4	A'	3086	3062	11.80
5	A'	2963	2940	5.38
6	A'	1623	1610	73.50
7	A'	1475	1464	0.32
8	A'	1469	1458	22.50
9	A'	1389	1378	31.89
10	A'	1378	1368	74.69
11	A'	1201	1192	67.33
12	A'	1170	1161	38.58
13	A'	1094	1086	15.82
14	A'	1061	1053	12.28
15	A'	964	957	52.04
16	A'	878	871	30.54
17	A'	812	806	2.46
18	A'	733	728	0.22
19	A'	573	568	5.53
20	A'	372	369	4.76
21	A'	236	234	4.75
22	A"	3169	3145	0.41
23	A"	3084	3060	16.86
24	A"	3020	2997	14.07
25	A"	1485	1473	11.01
26	A"	1463	1452	4.68
27	A"	1204	1195	0.09
28	A"	1112	1104	0.77
29	A"	1101	1093	4.82
30	A"	1048	1040	6.27
31	A"	870	863	2.02
32	A"	770	764	2.16
33	A"	595	591	1.05
34	A"	247	246	0.20
35	A"	135	134	0.21
36	A"	69	68	2.52

Atom	x (Å)	y (Å)	z (Å)
O1	-1.518	-0.571	0.000
C2	-0.273	-0.771	0.000
C3	0.307	-2.184	0.000
C4	0.704	0.366	0.000
C5	0.307	1.663	0.755
C6	0.307	1.663	-0.755
H7	-0.507	-2.922	0.000
H8	0.947	-2.341	-0.888
H9	0.947	-2.341	0.888
H10	1.761	0.093	0.000
H11	-0.660	1.635	1.260
H12	1.100	2.190	1.290
H13	-0.660	1.635	-1.260
H14	1.100	2.190	-1.290

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2612	2.4355	2.4109	2.9816	2.9816	2.5591	3.1615	3.1615	3.3456	2.6809	4.0173	2.6809	4.0173
C2	1.2612		1.5273	1.4982	2.6131	2.6131	2.1637	2.1773	2.1773	2.2096	2.7430	3.5091	2.7430	3.5091
C3	2.4355	1.5273		2.5802	3.9201	3.9201	1.0986	1.1057	1.1057	2.7014	4.1357	4.6285	4.1357	4.6285
C4	2.4109	1.4982	2.5802		1.5522	1.5522	3.5033	2.8590	2.8590	1.0923	2.2491	2.2690	2.2491	2.2690
C5	2.9816	2.6131	3.9201	1.5522		1.5090	4.7172	4.3747	4.0568	2.2692	1.0920	1.0921	2.2351	2.2549
C6	2.9816	2.6131	3.9201	1.5522	1.5090		4.7172	4.0568	4.3747	2.2692	2.2351	2.2549	1.0920	1.0921
H7	2.5591	2.1637	1.0986	3.5033	4.7172	4.7172		1.7996	1.7996	3.7725	4.7299	5.5115	4.7299	5.5115
H8	3.1615	2.1773	1.1057	2.8590	4.3747	4.0568	1.7996		1.7763	2.7158	4.7961	5.0296	4.3041	4.5514
H9	3.1615	2.1773	1.1057	2.8590	4.0568	4.3747	1.7996	1.7763		2.7158	4.3041	4.5514	4.7961	5.0296
H10	3.3456	2.2096	2.7014	1.0923	2.2692	2.2692	3.7725	2.7158	2.7158		3.1351	2.5493	3.1351	2.5493
H11	2.6809	2.7430	4.1357	2.2491	1.0920	2.2351	4.7299	4.7961	4.3041	3.1351		1.8460	2.5203	3.1477
H12	4.0173	3.5091	4.6285	2.2690	1.0921	2.2549	5.5115	5.0296	4.5514	2.5493	1.8460		3.1477	2.5791
H13	2.6809	2.7430	4.1357	2.2491	2.2351	1.0920	4.7299	4.3041	4.7961	3.1351	2.5203	3.1477		1.8460
H14	4.0173	3.5091	4.6285	2.2690	2.2549	1.0921	5.5115	4.5514	5.0296	2.5493	3.1477	2.5791	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.423	O1	C2	C4	121.543
C2	C3	H7	109.898	C2	C3	H8	110.547
C2	C3	H9	110.547	C2	C4	C5	117.873
C2	C4	C6	117.873	C2	C4	H10	116.193
C3	C2	C4	117.034	C4	C5	C6	60.915
C4	C5	H11	115.449	C4	C5	H12	117.141
C4	C6	C5	60.915	C4	C6	H13	115.449
C4	C6	H14	117.141	C5	C4	C6	58.170
C5	C4	H10	117.139	C5	C6	H13	117.582
C5	C6	H14	119.335	C6	C4	H10	117.139
C6	C5	H11	117.582	C6	C5	H12	119.335
H7	C3	H8	109.454	H7	C3	H9	109.454
H8	C3	H9	106.885	H11	C5	H12	115.392
H13	C6	H14	115.392

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

using model chemistry: BLYP/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	-0.409
2	C	0.358
3	C	-0.437
4	C	-0.189
5	C	-0.229
6	C	-0.229
7	H	0.153
8	H	0.147
9	H	0.147
10	H	0.112
11	H	0.158
12	H	0.131
13	H	0.158
14	H	0.131

	x	y	z	Total
	2.966	0.141	0.000	2.969
CHELPG
AIM
ESP

	x	y	z
x	7.923	0.255	0.000
y	0.255	9.472	0.000
z	0.000	0.000	6.447

<r²>	172.984
(<r²>)^1/2	13.152

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

using model chemistry: BLYP/6-31G

States and conformations

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