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	hartrees
Energy at 0K	-270.266333
Energy at 298.15K	-270.274969
HF Energy	-270.266333
Nuclear repulsion energy	230.736211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3143	2.62
2	A'	3193	3071	9.48
3	A'	3191	3069	5.70
4	A'	3157	3037	8.62
5	A'	3055	2939	2.20
6	A'	1819	1749	135.17
7	A'	1482	1425	28.76
8	A'	1432	1377	19.89
9	A'	1413	1359	109.58
10	A'	1353	1302	14.17
11	A'	1235	1188	1.40
12	A'	1196	1150	78.38
13	A'	1106	1064	15.26
14	A'	1051	1011	9.83
15	A'	974	936	49.34
16	A'	947	911	3.36
17	A'	803	773	3.06
18	A'	761	732	0.16
19	A'	597	574	11.09
20	A'	376	361	4.53
21	A'	242	233	4.25
22	A"	3254	3130	0.55
23	A"	3154	3034	10.85
24	A"	3134	3015	4.88
25	A"	1444	1389	10.17
26	A"	1416	1362	5.27
27	A"	1197	1152	0.19
28	A"	1114	1071	1.87
29	A"	1078	1037	1.18
30	A"	1040	1000	5.36
31	A"	893	859	1.20
32	A"	837	805	3.97
33	A"	603	580	0.79
34	A"	256	246	0.24
35	A"	147	142	0.21
36	A"	65	62	1.98

Atom	x (Å)	y (Å)	z (Å)
O1	-1.474	-0.548	0.000
C2	-0.277	-0.756	0.000
C3	0.295	-2.149	0.000
C4	0.703	0.367	0.000
C5	0.295	1.625	0.742
C6	0.295	1.625	-0.742
H7	-0.514	-2.889	0.000
H8	0.936	-2.294	-0.885
H9	0.936	-2.294	0.885
H10	1.762	0.100	0.000
H11	-0.675	1.574	1.241
H12	1.080	2.168	1.272
H13	-0.675	1.574	-1.241
H14	1.080	2.168	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2157	2.3861	2.3625	2.8991	2.8991	2.5304	3.1050	3.1050	3.3008	2.5849	3.9392	2.5849	3.9392
C2	1.2157		1.5063	1.4905	2.5586	2.5586	2.1470	2.1493	2.1493	2.2110	2.6692	3.4644	2.6692	3.4644
C3	2.3861	1.5063		2.5498	3.8470	3.8470	1.0964	1.1022	1.1022	2.6858	4.0425	4.5683	4.0425	4.5683
C4	2.3625	1.4905	2.5498		1.5167	1.5167	3.4771	2.8143	2.8143	1.0919	2.2127	2.2358	2.2127	2.2358
C5	2.8991	2.5586	3.8470	1.5167		1.4846	4.6463	4.2918	3.9741	2.2429	1.0918	1.0913	2.2085	2.2285
C6	2.8991	2.5586	3.8470	1.5167	1.4846		4.6463	3.9741	4.2918	2.2429	2.2085	2.2285	1.0918	1.0913
H7	2.5304	2.1470	1.0964	3.4771	4.6463	4.6463		1.8002	1.8002	3.7576	4.6352	5.4527	4.6352	5.4527
H8	3.1050	2.1493	1.1022	2.8143	4.2918	3.9741	1.8002		1.7692	2.6827	4.6983	4.9573	4.2050	4.4806
H9	3.1050	2.1493	1.1022	2.8143	3.9741	4.2918	1.8002	1.7692		2.6827	4.2050	4.4806	4.6983	4.9573
H10	3.3008	2.2110	2.6858	1.0919	2.2429	2.2429	3.7576	2.6827	2.6827		3.1068	2.5211	3.1068	2.5211
H11	2.5849	2.6692	4.0425	2.2127	1.0918	2.2085	4.6352	4.6983	4.2050	3.1068		1.8532	2.4825	3.1221
H12	3.9392	3.4644	4.5683	2.2358	1.0913	2.2285	5.4527	4.9573	4.4806	2.5211	1.8532		3.1221	2.5430
H13	2.5849	2.6692	4.0425	2.2127	2.2085	1.0918	4.6352	4.2050	4.6983	3.1068	2.4825	3.1221		1.8532
H14	3.9392	3.4644	4.5683	2.2358	2.2285	1.0913	5.4527	4.4806	4.9573	2.5211	3.1221	2.5430	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.111	O1	C2	C4	121.284
C2	C3	H7	110.165	C2	C3	H8	110.008
C2	C3	H9	110.008	C2	C4	C5	116.597
C2	C4	C6	116.597	C2	C4	H10	116.938
C3	C2	C4	116.605	C4	C5	C6	60.698
C4	C5	H11	115.070	C4	C5	H12	117.091
C4	C6	C5	60.698	C4	C6	H13	115.070
C4	C6	H14	117.091	C5	C4	C6	58.604
C5	C4	H10	117.667	C5	C6	H13	117.192
C5	C6	H14	119.008	C6	C4	H10	117.667
C6	C5	H11	117.192	C6	C5	H12	119.008
H7	C3	H8	109.923	H7	C3	H9	109.923
H8	C3	H9	106.755	H11	C5	H12	116.181
H13	C6	H14	116.181

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.236
2	C	0.084
3	C	-0.058
4	C	-0.179
5	C	-0.022
6	C	-0.022
7	H	0.059
8	H	0.069
9	H	0.069
10	H	0.007
11	H	0.064
12	H	0.051
13	H	0.064
14	H	0.051

	x	y	z	Total
	2.688	-0.054	0.000	2.688
CHELPG
AIM
ESP

	x	y	z
x	7.870	0.134	0.000
y	0.134	9.634	0.000
z	0.000	0.000	6.786

<r²>	167.217
(<r²>)^1/2	12.931

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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