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	hartrees
Energy at 0K	-268.888225
Energy at 298.15K	-268.897182
HF Energy	-268.888225
Nuclear repulsion energy	231.585346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3070	20.49
2	A'	3325	3007	16.06
3	A'	3298	2983	3.90
4	A'	3297	2982	36.96
5	A'	3185	2880	8.10
6	A'	1975	1787	207.23
7	A'	1642	1485	13.89
8	A'	1600	1447	14.84
9	A'	1556	1407	91.80
10	A'	1521	1376	5.29
11	A'	1315	1189	40.56
12	A'	1291	1168	58.88
13	A'	1208	1093	14.03
14	A'	1170	1058	8.74
15	A'	1057	956	51.40
16	A'	978	885	29.74
17	A'	870	786	0.51
18	A'	802	725	0.32
19	A'	638	577	18.00
20	A'	396	358	4.78
21	A'	255	231	4.75
22	A"	3379	3056	0.20
23	A"	3291	2976	27.02
24	A"	3237	2928	23.51
25	A"	1610	1456	9.74
26	A"	1590	1438	2.48
27	A"	1320	1194	0.29
28	A"	1237	1119	1.18
29	A"	1210	1095	2.30
30	A"	1162	1051	2.98
31	A"	968	876	0.67
32	A"	895	809	7.80
33	A"	657	594	4.62
34	A"	279	252	0.77
35	A"	149	135	0.00
36	A"	66	60	1.99

Atom	x (Å)	y (Å)	z (Å)
O1	-1.464	-0.574	0.000
C2	-0.289	-0.759	0.000
C3	0.299	-2.151	0.000
C4	0.684	0.375	0.000
C5	0.299	1.634	0.741
C6	0.299	1.634	-0.741
H7	-0.492	-2.886	0.000
H8	0.928	-2.292	-0.874
H9	0.928	-2.292	0.874
H10	1.725	0.104	0.000
H11	-0.651	1.620	1.241
H12	1.084	2.156	1.259
H13	-0.651	1.620	-1.241
H14	1.084	2.156	-1.259

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1902	2.3656	2.3490	2.9216	2.9216	2.5080	3.0720	3.0720	3.2608	2.6485	3.9407	2.6485	3.9407
C2	1.1902		1.5106	1.4943	2.5737	2.5737	2.1364	2.1431	2.1431	2.1911	2.7076	3.4591	2.7076	3.4591
C3	2.3656	1.5106		2.5548	3.8570	3.8570	1.0802	1.0860	1.0860	2.6681	4.0817	4.5548	4.0817	4.5548
C4	2.3490	1.4943	2.5548		1.5114	1.5114	3.4666	2.8168	2.8168	1.0753	2.2076	2.2171	2.2076	2.2171
C5	2.9216	2.5737	3.8570	1.5114		1.4824	4.6485	4.2918	3.9784	2.2190	1.0737	1.0749	2.1982	2.2107
C6	2.9216	2.5737	3.8570	1.5114	1.4824		4.6485	3.9784	4.2918	2.2190	2.1982	2.2107	1.0737	1.0749
H7	2.5080	2.1364	1.0802	3.4666	4.6485	4.6485		1.7703	1.7703	3.7227	4.6762	5.4302	4.6762	5.4302
H8	3.0720	2.1431	1.0860	2.8168	4.2918	3.9784	1.7703		1.7484	2.6723	4.7188	4.9351	4.2341	4.4669
H9	3.0720	2.1431	1.0860	2.8168	3.9784	4.2918	1.7703	1.7484		2.6723	4.2341	4.4669	4.7188	4.9351
H10	3.2608	2.1911	2.6681	1.0753	2.2190	2.2190	3.7227	2.6723	2.6723		3.0795	2.4909	3.0795	2.4909
H11	2.6485	2.7076	4.0817	2.2076	1.0737	2.1982	4.6762	4.7188	4.2341	3.0795		1.8158	2.4820	3.0896
H12	3.9407	3.4591	4.5548	2.2171	1.0749	2.2107	5.4302	4.9351	4.4669	2.4909	1.8158		3.0896	2.5174
H13	2.6485	2.7076	4.0817	2.2076	2.1982	1.0737	4.6762	4.2341	4.7188	3.0795	2.4820	3.0896		1.8158
H14	3.9407	3.4591	4.5548	2.2171	2.2107	1.0749	5.4302	4.4669	4.9351	2.4909	3.0896	2.5174	1.8158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.851	O1	C2	C4	121.678
C2	C3	H7	109.992	C2	C3	H8	110.175
C2	C3	H9	110.175	C2	C4	C5	117.802
C2	C4	C6	117.802	C2	C4	H10	116.059
C3	C2	C4	116.471	C4	C5	C6	60.632
C4	C5	H11	116.271	C4	C5	H12	117.017
C4	C6	C5	60.632	C4	C6	H13	116.271
C4	C6	H14	117.017	C5	C4	C6	58.736
C5	C4	H10	117.157	C5	C6	H13	117.743
C5	C6	H14	118.780	C6	C4	H10	117.157
C6	C5	H11	117.743	C6	C5	H12	118.780
H7	C3	H8	109.618	H7	C3	H9	109.618
H8	C3	H9	107.217	H11	C5	H12	115.369
H13	C6	H14	115.369

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

using model chemistry: HF/6-311G*

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	-0.432
2	C	0.462
3	C	-0.709
4	C	-0.399
5	C	-0.404
6	C	-0.404
7	H	0.247
8	H	0.230
9	H	0.230
10	H	0.220
11	H	0.249
12	H	0.230
13	H	0.249
14	H	0.230

	x	y	z	Total
	3.023	-0.006	0.000	3.023
CHELPG
AIM
ESP

	x	y	z
x	7.525	0.073	0.000
y	0.073	8.698	0.000
z	0.000	0.000	6.643

<r²>	167.835
(<r²>)^1/2	12.955

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

using model chemistry: HF/6-311G*

States and conformations

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