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	hartrees
Energy at 0K	-270.499922
Energy at 298.15K	-270.508488
HF Energy	-270.499922
Nuclear repulsion energy	227.369036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3159	14.40
2	A'	3206	3082	12.69
3	A'	3179	3056	15.95
4	A'	3170	3047	11.67
5	A'	3041	2923	4.98
6	A'	1673	1608	110.60
7	A'	1496	1438	1.88
8	A'	1489	1431	30.97
9	A'	1423	1368	136.05
10	A'	1415	1361	19.96
11	A'	1234	1186	53.55
12	A'	1207	1160	37.33
13	A'	1116	1073	19.58
14	A'	1085	1043	18.27
15	A'	988	950	33.00
16	A'	906	871	39.28
17	A'	822	790	3.01
18	A'	751	722	1.39
19	A'	586	563	8.60
20	A'	373	359	4.27
21	A'	234	225	5.22
22	A"	3268	3141	0.27
23	A"	3163	3040	18.39
24	A"	3118	2997	16.57
25	A"	1501	1443	18.91
26	A"	1473	1416	10.42
27	A"	1217	1170	0.24
28	A"	1138	1094	0.00
29	A"	1126	1082	11.63
30	A"	1070	1029	7.80
31	A"	889	854	1.98
32	A"	803	772	5.92
33	A"	604	581	1.45
34	A"	251	241	0.19
35	A"	131	126	0.06
36	A"	70	68	2.87

Atom	x (Å)	y (Å)	z (Å)
O1	-1.513	-0.569	0.000
C2	-0.274	-0.770	0.000
C3	0.307	-2.176	0.000
C4	0.700	0.364	0.000
C5	0.307	1.658	0.756
C6	0.307	1.658	-0.756
H7	-0.497	-2.916	0.000
H8	0.942	-2.324	-0.884
H9	0.942	-2.324	0.884
H10	1.750	0.088	0.000
H11	-0.656	1.634	1.255
H12	1.098	2.182	1.284
H13	-0.656	1.634	-1.255
H14	1.098	2.182	-1.284

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2546	2.4275	2.4017	2.9734	2.9734	2.5570	3.1444	3.1444	3.3285	2.6767	4.0038	2.6767	4.0038
C2	1.2546		1.5210	1.4958	2.6086	2.6086	2.1573	2.1623	2.1623	2.1990	2.7396	3.4993	2.7396	3.4993
C3	2.4275	1.5210		2.5709	3.9076	3.9076	1.0930	1.0989	1.0989	2.6851	4.1260	4.6112	4.1260	4.6112
C4	2.4017	1.4958	2.5709		1.5487	1.5487	3.4924	2.8408	2.8408	1.0860	2.2426	2.2601	2.2426	2.2601
C5	2.9734	2.6086	3.9076	1.5487		1.5123	4.7051	4.3532	4.0343	2.2626	1.0853	1.0857	2.2304	2.2497
C6	2.9734	2.6086	3.9076	1.5487	1.5123		4.7051	4.0343	4.3532	2.2626	2.2304	2.2497	1.0853	1.0857
H7	2.5570	2.1573	1.0930	3.4924	4.7051	4.7051		1.7902	1.7902	3.7520	4.7232	5.4937	4.7232	5.4937
H8	3.1444	2.1623	1.0989	2.8408	4.3532	4.0343	1.7902		1.7689	2.6934	4.7755	5.0028	4.2853	4.5262
H9	3.1444	2.1623	1.0989	2.8408	4.0343	4.3532	1.7902	1.7689		2.6934	4.2853	4.5262	4.7755	5.0028
H10	3.3285	2.1990	2.6851	1.0860	2.2626	2.2626	3.7520	2.6934	2.6934		3.1242	2.5410	3.1242	2.5410
H11	2.6767	2.7396	4.1260	2.2426	1.0853	2.2304	4.7232	4.7755	4.2853	3.1242		1.8381	2.5107	3.1344
H12	4.0038	3.4993	4.6112	2.2601	1.0857	2.2497	5.4937	5.0028	4.5262	2.5410	1.8381		3.1344	2.5673
H13	2.6767	2.7396	4.1260	2.2426	2.2304	1.0853	4.7232	4.2853	4.7755	3.1242	2.5107	3.1344		1.8381
H14	4.0038	3.4993	4.6112	2.2601	2.2497	1.0857	5.4937	4.5262	5.0028	2.5410	3.1344	2.5673	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.687	O1	C2	C4	121.418
C2	C3	H7	110.151	C2	C3	H8	110.205
C2	C3	H9	110.205	C2	C4	C5	117.913
C2	C4	C6	117.913	C2	C4	H10	115.893
C3	C2	C4	116.895	C4	C5	C6	60.776
C4	C5	H11	115.601	C4	C5	H12	117.076
C4	C6	C5	60.776	C4	C6	H13	115.601
C4	C6	H14	117.076	C5	C4	C6	58.448
C5	C4	H10	117.270	C5	C6	H13	117.387
C5	C6	H14	119.070	C6	C4	H10	117.270
C6	C5	H11	117.387	C6	C5	H12	119.070
H7	C3	H8	109.516	H7	C3	H9	109.516
H8	C3	H9	107.196	H11	C5	H12	115.700
H13	C6	H14	115.700

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

using model chemistry: B3LYP/SDD

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	-0.268
2	C	0.274
3	C	-0.722
4	C	-0.266
5	C	-0.439
6	C	-0.439
7	H	0.240
8	H	0.220
9	H	0.220
10	H	0.226
11	H	0.250
12	H	0.227
13	H	0.250
14	H	0.227

	x	y	z	Total
	3.311	0.087	0.000	3.312
CHELPG
AIM
ESP

	x	y	z
x	7.691	0.110	0.000
y	0.110	9.225	0.000
z	0.000	0.000	6.562

<r²>	171.972
(<r²>)^1/2	13.114

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

using model chemistry: B3LYP/SDD

States and conformations

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