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	hartrees
Energy at 0K	-270.514202
Energy at 298.15K	-270.522808
HF Energy	-270.514202
Nuclear repulsion energy	230.525492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3139	4.53
2	A'	3202	3069	9.12
3	A'	3190	3057	9.54
4	A'	3167	3035	10.31
5	A'	3055	2928	2.85
6	A'	1791	1716	156.23
7	A'	1492	1430	19.77
8	A'	1442	1382	20.28
9	A'	1422	1363	108.56
10	A'	1360	1303	18.42
11	A'	1234	1182	1.14
12	A'	1199	1149	79.45
13	A'	1107	1061	14.58
14	A'	1048	1005	9.82
15	A'	972	931	49.29
16	A'	940	901	11.95
17	A'	805	771	2.28
18	A'	757	726	0.26
19	A'	594	569	11.00
20	A'	374	358	4.42
21	A'	234	224	4.73
22	A"	3262	3126	0.46
23	A"	3165	3033	14.11
24	A"	3129	2999	6.75
25	A"	1453	1393	9.47
26	A"	1442	1382	5.26
27	A"	1200	1150	0.37
28	A"	1115	1068	2.04
29	A"	1075	1030	1.59
30	A"	1037	994	3.78
31	A"	882	845	0.93
32	A"	837	802	4.96
33	A"	601	576	1.08
34	A"	251	241	0.43
35	A"	141	135	0.01
36	A"	61	58	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.561	0.000
C2	-0.280	-0.758	0.000
C3	0.299	-2.149	0.000
C4	0.694	0.368	0.000
C5	0.299	1.632	0.743
C6	0.299	1.632	-0.743
H7	-0.502	-2.893	0.000
H8	0.940	-2.286	-0.883
H9	0.940	-2.286	0.883
H10	1.748	0.098	0.000
H11	-0.666	1.596	1.243
H12	1.091	2.159	1.270
H13	-0.666	1.596	-1.243
H14	1.091	2.159	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2173	2.3856	2.3654	2.9211	2.9211	2.5288	3.1003	3.1003	3.2962	2.6200	3.9536	2.6200	3.9536
C2	1.2173		1.5068	1.4887	2.5690	2.5690	2.1462	2.1446	2.1446	2.2015	2.6900	3.4644	2.6900	3.4644
C3	2.3856	1.5068		2.5476	3.8533	3.8533	1.0929	1.0990	1.0990	2.6735	4.0625	4.5606	4.0625	4.5606
C4	2.3654	1.4887	2.5476		1.5186	1.5186	3.4728	2.8070	2.8070	1.0884	2.2144	2.2312	2.2144	2.2312
C5	2.9211	2.5690	3.8533	1.5186		1.4858	4.6547	4.2894	3.9719	2.2374	1.0876	1.0875	2.2080	2.2260
C6	2.9211	2.5690	3.8533	1.5186	1.4858		4.6547	3.9719	4.2894	2.2374	2.2080	2.2260	1.0876	1.0875
H7	2.5288	2.1462	1.0929	3.4728	4.6547	4.6547		1.7958	1.7958	3.7423	4.6608	5.4470	4.6608	5.4470
H8	3.1003	2.1446	1.0990	2.8070	4.2894	3.9719	1.7958		1.7653	2.6669	4.7078	4.9405	4.2162	4.4639
H9	3.1003	2.1446	1.0990	2.8070	3.9719	4.2894	1.7958	1.7653		2.6669	4.2162	4.4639	4.7078	4.9405
H10	3.2962	2.2015	2.6735	1.0884	2.2374	2.2374	3.7423	2.6669	2.6669		3.1016	2.5085	3.1016	2.5085
H11	2.6200	2.6900	4.0625	2.2144	1.0876	2.2080	4.6608	4.7078	4.2162	3.1016		1.8456	2.4852	3.1171
H12	3.9536	3.4644	4.5606	2.2312	1.0875	2.2260	5.4470	4.9405	4.4639	2.5085	1.8456		3.1171	2.5390
H13	2.6200	2.6900	4.0625	2.2144	2.2080	1.0876	4.6608	4.2162	4.7078	3.1016	2.4852	3.1171		1.8456
H14	3.9536	3.4644	4.5606	2.2312	2.2260	1.0875	5.4470	4.4639	4.9405	2.5085	3.1171	2.5390	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.904	O1	C2	C4	121.568
C2	C3	H7	110.272	C2	C3	H8	109.789
C2	C3	H9	109.789	C2	C4	C5	117.355
C2	C4	C6	117.355	C2	C4	H10	116.495
C3	C2	C4	116.528	C4	C5	C6	60.711
C4	C5	H11	115.356	C4	C5	H12	116.807
C4	C6	C5	60.711	C4	C6	H13	115.356
C4	C6	H14	116.807	C5	C4	C6	58.578
C5	C4	H10	117.288	C5	C6	H13	117.350
C5	C6	H14	118.962	C6	C4	H10	117.288
C6	C5	H11	117.350	C6	C5	H12	118.962
H7	C3	H8	110.030	H7	C3	H9	110.030
H8	C3	H9	106.870	H11	C5	H12	116.103
H13	C6	H14	116.103

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

using model chemistry: mPW1PW91/aug-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	-0.619
2	C	-0.174
3	C	0.287
4	C	1.326
5	C	0.813
6	C	0.813
7	H	-0.160
8	H	0.050
9	H	0.050
10	H	-0.615
11	H	-0.413
12	H	-0.471
13	H	-0.413
14	H	-0.471

	x	y	z	Total
	2.993	0.031	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	8.937	0.141	0.000
y	0.141	11.002	0.000
z	0.000	0.000	7.951

<r²>	168.013
(<r²>)^1/2	12.962

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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