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	hartrees
Energy at 0K	-270.261397
Energy at 298.15K	-270.270051
HF Energy	-270.261397
Nuclear repulsion energy	230.983953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3126	4.03
2	A'	3201	3055	10.06
3	A'	3198	3052	6.91
4	A'	3173	3028	9.10
5	A'	3064	2924	2.14
6	A'	1829	1746	124.66
7	A'	1509	1440	16.13
8	A'	1472	1405	12.56
9	A'	1434	1368	117.81
10	A'	1383	1320	13.82
11	A'	1245	1188	1.84
12	A'	1208	1153	88.37
13	A'	1120	1069	16.33
14	A'	1070	1021	11.55
15	A'	983	938	48.28
16	A'	950	906	6.36
17	A'	813	775	2.70
18	A'	766	731	0.11
19	A'	598	570	10.75
20	A'	376	359	4.43
21	A'	242	231	4.76
22	A"	3263	3114	0.49
23	A"	3171	3026	12.67
24	A"	3138	2994	6.45
25	A"	1484	1416	10.50
26	A"	1458	1392	4.48
27	A"	1217	1162	0.11
28	A"	1132	1081	2.05
29	A"	1097	1047	1.83
30	A"	1054	1006	6.16
31	A"	900	859	0.47
32	A"	849	810	4.42
33	A"	607	579	1.32
34	A"	258	246	0.32
35	A"	145	138	0.13
36	A"	71	67	2.16

Atom	x (Å)	y (Å)	z (Å)
O1	-1.475	-0.548	0.000
C2	-0.276	-0.755	0.000
C3	0.295	-2.150	0.000
C4	0.702	0.368	0.000
C5	0.295	1.625	0.741
C6	0.295	1.625	-0.741
H7	-0.511	-2.884	0.000
H8	0.932	-2.298	-0.880
H9	0.932	-2.298	0.880
H10	1.755	0.102	0.000
H11	-0.668	1.577	1.239
H12	1.076	2.164	1.268
H13	-0.668	1.577	-1.239
H14	1.076	2.164	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2169	2.3879	2.3622	2.8987	2.8987	2.5272	3.1029	3.1029	3.2951	2.5879	3.9326	2.5879	3.9326
C2	1.2169		1.5079	1.4892	2.5567	2.5567	2.1422	2.1478	2.1478	2.2044	2.6687	3.4570	2.6687	3.4570
C3	2.3879	1.5079		2.5511	3.8470	3.8470	1.0901	1.0958	1.0958	2.6841	4.0436	4.5636	4.0436	4.5636
C4	2.3622	1.4892	2.5511		1.5146	1.5146	3.4711	2.8166	2.8166	1.0861	2.2074	2.2297	2.2074	2.2297
C5	2.8987	2.5567	3.8470	1.5146		1.4822	4.6397	4.2916	3.9761	2.2361	1.0854	1.0850	2.2022	2.2220
C6	2.8987	2.5567	3.8470	1.5146	1.4822		4.6397	3.9761	4.2916	2.2361	2.2022	2.2220	1.0854	1.0850
H7	2.5272	2.1422	1.0901	3.4711	4.6397	4.6397		1.7887	1.7887	3.7486	4.6318	5.4409	4.6318	5.4409
H8	3.1029	2.1478	1.0958	2.8166	4.2916	3.9761	1.7887		1.7597	2.6853	4.6964	4.9536	4.2068	4.4804
H9	3.1029	2.1478	1.0958	2.8166	3.9761	4.2916	1.7887	1.7597		2.6853	4.2068	4.4804	4.6964	4.9536
H10	3.2951	2.2044	2.6841	1.0861	2.2361	2.2361	3.7486	2.6853	2.6853		3.0955	2.5143	3.0955	2.5143
H11	2.5879	2.6687	4.0436	2.2074	1.0854	2.2022	4.6318	4.6964	4.2068	3.0955		1.8401	2.4771	3.1097
H12	3.9326	3.4570	4.5636	2.2297	1.0850	2.2220	5.4409	4.9536	4.4804	2.5143	1.8401		3.1097	2.5368
H13	2.5879	2.6687	4.0436	2.2074	2.2022	1.0854	4.6318	4.2068	4.6964	3.0955	2.4771	3.1097		1.8401
H14	3.9326	3.4570	4.5636	2.2297	2.2220	1.0850	5.4409	4.4804	4.9536	2.5143	3.1097	2.5368	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.046	O1	C2	C4	121.271
C2	C3	H7	110.042	C2	C3	H8	110.146
C2	C3	H9	110.146	C2	C4	C5	116.678
C2	C4	C6	116.678	C2	C4	H10	116.872
C3	C2	C4	116.683	C4	C5	C6	60.705
C4	C5	H11	115.213	C4	C5	H12	117.165
C4	C6	C5	60.705	C4	C6	H13	115.213
C4	C6	H14	117.165	C5	C4	C6	58.590
C5	C4	H10	117.645	C5	C6	H13	117.280
C5	C6	H14	119.079	C6	C4	H10	117.645
C6	C5	H11	117.280	C6	C5	H12	119.079
H7	C3	H8	109.818	H7	C3	H9	109.818
H8	C3	H9	106.818	H11	C5	H12	115.955
H13	C6	H14	115.955

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

using model chemistry: HSEh1PBE/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	-0.469
2	C	0.453
3	C	-0.473
4	C	-0.222
5	C	-0.260
6	C	-0.260
7	H	0.164
8	H	0.155
9	H	0.155
10	H	0.130
11	H	0.168
12	H	0.144
13	H	0.168
14	H	0.144

	x	y	z	Total
	2.769	-0.017	0.000	2.770
CHELPG
AIM
ESP

	x	y	z
x	7.687	0.201	0.000
y	0.201	9.125	0.000
z	0.000	0.000	6.508

<r²>	166.817
(<r²>)^1/2	12.916

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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