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	hartrees
Energy at 0K	-270.516076
Energy at 298.15K	-270.524681
HF Energy	-270.516076
Nuclear repulsion energy	231.498320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3091	1.52
2	A'	3205	3032	4.48
3	A'	3168	2997	5.67
4	A'	3161	2991	5.73
5	A'	3046	2882	1.15
6	A'	1834	1735	163.85
7	A'	1510	1428	14.86
8	A'	1471	1392	14.96
9	A'	1431	1354	121.70
10	A'	1382	1308	14.39
11	A'	1241	1174	1.14
12	A'	1208	1143	85.34
13	A'	1122	1062	14.97
14	A'	1072	1014	11.05
15	A'	980	927	51.18
16	A'	946	895	12.95
17	A'	823	778	2.36
18	A'	768	727	0.39
19	A'	605	572	12.26
20	A'	379	359	4.23
21	A'	248	235	4.09
22	A"	3255	3080	1.30
23	A"	3161	2991	6.25
24	A"	3114	2947	3.76
25	A"	1478	1399	11.09
26	A"	1465	1386	5.38
27	A"	1218	1153	0.33
28	A"	1131	1070	2.11
29	A"	1106	1047	3.23
30	A"	1056	999	4.13
31	A"	907	858	0.68
32	A"	858	811	6.47
33	A"	602	570	2.01
34	A"	266	252	0.50
35	A"	83	79	0.48
36	A"	66	62	1.46

Atom	x (Å)	y (Å)	z (Å)
O1	-1.471	-0.549	0.000
C2	-0.279	-0.753	0.000
C3	0.295	-2.147	0.000
C4	0.701	0.368	0.000
C5	0.295	1.622	0.741
C6	0.295	1.622	-0.741
H7	-0.507	-2.881	0.000
H8	0.929	-2.284	-0.879
H9	0.929	-2.284	0.879
H10	1.749	0.099	0.000
H11	-0.666	1.574	1.234
H12	1.077	2.157	1.262
H13	-0.666	1.574	-1.234
H14	1.077	2.157	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2091	2.3825	2.3573	2.8951	2.8951	2.5238	3.0895	3.0895	3.2841	2.5842	3.9247	2.5842	3.9247
C2	1.2091		1.5082	1.4890	2.5534	2.5534	2.1401	2.1396	2.1396	2.1995	2.6624	3.4493	2.6624	3.4493
C3	2.3825	1.5082		2.5479	3.8415	3.8415	1.0870	1.0924	1.0924	2.6754	4.0370	4.5528	4.0370	4.5528
C4	2.3573	1.4890	2.5479		1.5119	1.5119	3.4661	2.8035	2.8035	1.0818	2.2013	2.2210	2.2013	2.2210
C5	2.8951	2.5534	3.8415	1.5119		1.4822	4.6335	4.2761	3.9596	2.2316	1.0815	1.0806	2.1974	2.2154
C6	2.8951	2.5534	3.8415	1.5119	1.4822		4.6335	3.9596	4.2761	2.2316	2.1974	2.2154	1.0815	1.0806
H7	2.5238	2.1401	1.0870	3.4661	4.6335	4.6335		1.7862	1.7862	3.7371	4.6257	5.4293	4.6257	5.4293
H8	3.0895	2.1396	1.0924	2.8035	4.2761	3.9596	1.7862		1.7587	2.6691	4.6794	4.9322	4.1899	4.4597
H9	3.0895	2.1396	1.0924	2.8035	3.9596	4.2761	1.7862	1.7587		2.6691	4.1899	4.4597	4.6794	4.9322
H10	3.2841	2.1995	2.6754	1.0818	2.2316	2.2316	3.7371	2.6691	2.6691		3.0868	2.5054	3.0868	2.5054
H11	2.5842	2.6624	4.0370	2.2013	1.0815	2.1974	4.6257	4.6794	4.1899	3.0868		1.8378	2.4686	3.0995
H12	3.9247	3.4493	4.5528	2.2210	1.0806	2.2154	5.4293	4.9322	4.4597	2.5054	1.8378		3.0995	2.5236
H13	2.5842	2.6624	4.0370	2.2013	2.1974	1.0815	4.6257	4.1899	4.6794	3.0868	2.4686	3.0995		1.8378
H14	3.9247	3.4493	4.5528	2.2210	2.2154	1.0806	5.4293	4.4597	4.9322	2.5054	3.0995	2.5236	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.125	O1	C2	C4	121.434
C2	C3	H7	110.048	C2	C3	H8	109.678
C2	C3	H9	109.678	C2	C4	C5	116.615
C2	C4	C6	116.615	C2	C4	H10	116.760
C3	C2	C4	116.440	C4	C5	C6	60.648
C4	C5	H11	115.157	C4	C5	H12	116.915
C4	C6	C5	60.648	C4	C6	H13	115.157
C4	C6	H14	116.915	C5	C4	C6	58.704
C5	C4	H10	117.769	C5	C6	H13	117.132
C5	C6	H14	118.807	C6	C4	H10	117.769
C6	C5	H11	117.132	C6	C5	H12	118.807
H7	C3	H8	110.091	H7	C3	H9	110.091
H8	C3	H9	107.210	H11	C5	H12	116.422
H13	C6	H14	116.422

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

using model chemistry: M06-2X/TZVP

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	-0.342
2	C	0.286
3	C	-0.504
4	C	-0.185
5	C	-0.334
6	C	-0.334
7	H	0.169
8	H	0.161
9	H	0.161
10	H	0.200
11	H	0.192
12	H	0.169
13	H	0.192
14	H	0.169

	x	y	z	Total
	2.992	-0.031	0.000	2.992
CHELPG
AIM
ESP

	x	y	z
x	8.394	0.137	0.000
y	0.137	9.988	0.000
z	0.000	0.000	7.400

<r²>	166.822
(<r²>)^1/2	12.916

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

using model chemistry: M06-2X/TZVP

States and conformations

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