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	hartrees
Energy at 0K	-270.495440
Energy at 298.15K	-270.504076
HF Energy	-270.495440
Nuclear repulsion energy	231.408853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3261	2.05
2	A'	3195	3195	4.81
3	A'	3167	3167	5.69
4	A'	3157	3157	5.65
5	A'	3042	3042	1.18
6	A'	1845	1845	152.54
7	A'	1510	1510	15.93
8	A'	1467	1467	14.94
9	A'	1428	1428	127.75
10	A'	1375	1375	15.24
11	A'	1243	1243	0.95
12	A'	1204	1204	84.03
13	A'	1119	1119	14.29
14	A'	1066	1066	11.72
15	A'	979	979	50.12
16	A'	946	946	8.87
17	A'	820	820	2.36
18	A'	768	768	0.29
19	A'	603	603	13.15
20	A'	378	378	4.37
21	A'	255	255	3.80
22	A"	3249	3249	1.06
23	A"	3156	3156	7.11
24	A"	3111	3111	4.52
25	A"	1476	1476	11.66
26	A"	1460	1460	6.59
27	A"	1214	1214	0.28
28	A"	1129	1129	2.93
29	A"	1101	1101	2.24
30	A"	1053	1053	4.89
31	A"	910	910	0.71
32	A"	855	855	6.03
33	A"	603	603	1.56
34	A"	271	271	0.37
35	A"	90	90	0.40
36	A"	72	72	1.57

Atom	x (Å)	y (Å)	z (Å)
O1	-1.467	-0.542	0.000
C2	-0.278	-0.753	0.000
C3	0.293	-2.151	0.000
C4	0.707	0.368	0.000
C5	0.293	1.621	0.742
C6	0.293	1.621	-0.742
H7	-0.516	-2.879	0.000
H8	0.925	-2.291	-0.880
H9	0.925	-2.291	0.880
H10	1.757	0.102	0.000
H11	-0.669	1.563	1.235
H12	1.070	2.164	1.263
H13	-0.669	1.563	-1.235
H14	1.070	2.164	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2078	2.3840	2.3573	2.8862	2.8862	2.5229	3.0914	3.0914	3.2875	2.5684	3.9186	2.5684	3.9186
C2	1.2078		1.5101	1.4921	2.5519	2.5519	2.1397	2.1423	2.1423	2.2066	2.6537	3.4521	2.6537	3.4521
C3	2.3840	1.5101		2.5531	3.8447	3.8447	1.0878	1.0933	1.0933	2.6871	4.0306	4.5625	4.0306	4.5625
C4	2.3573	1.4921	2.5531		1.5143	1.5143	3.4699	2.8098	2.8098	1.0826	2.2018	2.2251	2.2018	2.2251
C5	2.8862	2.5519	3.8447	1.5143		1.4847	4.6323	4.2827	3.9657	2.2365	1.0822	1.0814	2.1998	2.2183
C6	2.8862	2.5519	3.8447	1.5143	1.4847		4.6323	3.9657	4.2827	2.2365	2.1998	2.2183	1.0822	1.0814
H7	2.5229	2.1397	1.0878	3.4699	4.6323	4.6323		1.7880	1.7880	3.7485	4.6134	5.4350	4.6134	5.4350
H8	3.0914	2.1423	1.0933	2.8098	4.2827	3.9657	1.7880		1.7608	2.6822	4.6770	4.9459	4.1862	4.4736
H9	3.0914	2.1423	1.0933	2.8098	3.9657	4.2827	1.7880	1.7608		2.6822	4.1862	4.4736	4.6770	4.9459
H10	3.2875	2.2066	2.6871	1.0826	2.2365	2.2365	3.7485	2.6822	2.6822		3.0894	2.5135	3.0894	2.5135
H11	2.5684	2.6537	4.0306	2.2018	1.0822	2.1998	4.6134	4.6770	4.1862	3.0894		1.8398	2.4705	3.1027
H12	3.9186	3.4521	4.5625	2.2251	1.0814	2.2183	5.4350	4.9459	4.4736	2.5135	1.8398		3.1027	2.5266
H13	2.5684	2.6537	4.0306	2.2018	2.1998	1.0822	4.6134	4.1862	4.6770	3.0894	2.4705	3.1027		1.8398
H14	3.9186	3.4521	4.5625	2.2251	2.2183	1.0814	5.4350	4.4736	4.9459	2.5135	3.1027	2.5266	1.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.204	O1	C2	C4	121.285
C2	C3	H7	109.832	C2	C3	H8	109.711
C2	C3	H9	109.711	C2	C4	C5	116.163
C2	C4	C6	116.163	C2	C4	H10	117.079
C3	C2	C4	116.511	C4	C5	C6	60.646
C4	C5	H11	114.966	C4	C5	H12	117.028
C4	C6	C5	60.646	C4	C6	H13	114.966
C4	C6	H14	117.028	C5	C4	C6	58.708
C5	C4	H10	117.951	C5	C6	H13	117.094
C5	C6	H14	118.799	C6	C4	H10	117.951
C6	C5	H11	117.094	C6	C5	H12	118.799
H7	C3	H8	110.134	H7	C3	H9	110.134
H8	C3	H9	107.281	H11	C5	H12	116.495
H13	C6	H14	116.495

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

using model chemistry: M06-2X/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	-0.344
2	C	0.285
3	C	-0.415
4	C	-0.317
5	C	-0.257
6	C	-0.257
7	H	0.163
8	H	0.159
9	H	0.159
10	H	0.154
11	H	0.177
12	H	0.159
13	H	0.177
14	H	0.159

	x	y	z	Total
	2.813	-0.053	0.000	2.813
CHELPG
AIM
ESP

	x	y	z
x	7.893	0.113	0.000
y	0.113	9.596	0.000
z	0.000	0.000	6.933

<r²>	166.740
(<r²>)^1/2	12.913

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

using model chemistry: M06-2X/6-311G**

States and conformations

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