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	hartrees
Energy at 0K	-268.928682
Energy at 298.15K	-268.937200
HF Energy	-268.928682
Nuclear repulsion energy	227.651629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3170	5.80
2	A'	3139	3118	6.41
3	A'	3087	3067	8.18
4	A'	3082	3062	14.62
5	A'	2969	2950	2.80
6	A'	1648	1637	49.84
7	A'	1487	1477	10.90
8	A'	1464	1454	11.20
9	A'	1387	1378	23.38
10	A'	1348	1339	72.88
11	A'	1164	1157	88.52
12	A'	1149	1141	18.76
13	A'	1088	1081	11.64
14	A'	1047	1040	13.58
15	A'	938	932	61.48
16	A'	841	836	24.42
17	A'	801	796	4.85
18	A'	737	733	0.13
19	A'	564	560	3.32
20	A'	373	371	5.85
21	A'	250	248	4.44
22	A"	3174	3153	0.34
23	A"	3087	3066	12.84
24	A"	3017	2998	9.48
25	A"	1509	1499	10.96
26	A"	1453	1444	6.88
27	A"	1200	1192	0.00
28	A"	1109	1102	3.21
29	A"	1091	1084	1.01
30	A"	1054	1048	8.35
31	A"	864	858	3.60
32	A"	752	747	1.78
33	A"	619	615	0.36
34	A"	257	255	0.07
35	A"	140	139	0.42
36	A"	75	75	2.24

Atom	x (Å)	y (Å)	z (Å)
O1	-1.343	-0.853	0.000
C2	-0.092	-0.799	0.000
C3	0.797	-2.052	0.000
C4	0.634	0.513	0.000
C5	-0.092	1.661	0.759
C6	-0.092	1.661	-0.759
H7	0.165	-2.950	0.000
H8	1.450	-2.052	-0.891
H9	1.450	-2.052	0.891
H10	1.722	0.492	0.000
H11	-1.018	1.356	1.247
H12	0.533	2.384	1.284
H13	-1.018	1.356	-1.247
H14	0.533	2.384	-1.284

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2518	2.4522	2.4027	2.9089	2.9089	2.5825	3.1666	3.1666	3.3470	2.5579	3.9551	2.5579	3.9551
C2	1.2518		1.5360	1.4994	2.5745	2.5745	2.1664	2.1772	2.1772	2.2266	2.6568	3.4883	2.6568	3.4883
C3	2.4522	1.5360		2.5700	3.8925	3.8925	1.0984	1.1048	1.1048	2.7069	4.0576	4.6252	4.0576	4.6252
C4	2.4027	1.4994	2.5700		1.5557	1.5557	3.4949	2.8350	2.8350	1.0885	2.2350	2.2711	2.2350	2.2711
C5	2.9089	2.5745	3.8925	1.5557		1.5172	4.6804	4.3454	4.0223	2.2876	1.0905	1.0900	2.2301	2.2546
C6	2.9089	2.5745	3.8925	1.5557	1.5172		4.6804	4.0223	4.3454	2.2876	2.2301	2.2546	1.0905	1.0900
H7	2.5825	2.1664	1.0984	3.4949	4.6804	4.6804		1.8036	1.8036	3.7781	4.6369	5.4986	4.6369	5.4986
H8	3.1666	2.1772	1.1048	2.8350	4.3454	4.0223	1.8036		1.7822	2.7089	4.7198	5.0243	4.2227	4.5462
H9	3.1666	2.1772	1.1048	2.8350	4.0223	4.3454	1.8036	1.7822		2.7089	4.2227	4.5462	4.7198	5.0243
H10	3.3470	2.2266	2.7069	1.0885	2.2876	2.2876	3.7781	2.7089	2.7089		3.1322	2.5771	3.1322	2.5771
H11	2.5579	2.6568	4.0576	2.2350	1.0905	2.2301	4.6369	4.7198	4.2227	3.1322		1.8606	2.4942	3.1409
H12	3.9551	3.4883	4.6252	2.2711	1.0900	2.2546	5.4986	5.0243	4.5462	2.5771	1.8606		3.1409	2.5673
H13	2.5579	2.6568	4.0576	2.2350	2.2301	1.0905	4.6369	4.2227	4.7198	3.1322	2.4942	3.1409		1.8606
H14	3.9551	3.4883	4.6252	2.2711	2.2546	1.0900	5.4986	4.5462	5.0243	2.5771	3.1409	2.5673	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.868	O1	C2	C4	121.433
C2	C3	H7	109.524	C2	C3	H8	109.989
C2	C3	H9	109.989	C2	C4	C5	114.833
C2	C4	C6	114.833	C2	C4	H10	117.841
C3	C2	C4	115.699	C4	C5	C6	60.815
C4	C5	H11	114.100	C4	C5	H12	117.187
C4	C6	C5	60.815	C4	C6	H13	114.100
C4	C6	H14	117.187	C5	C4	C6	58.369
C5	C4	H10	118.730	C5	C6	H13	116.613
C5	C6	H14	118.796	C6	C4	H10	118.730
C6	C5	H11	116.613	C6	C5	H12	118.796
H7	C3	H8	109.896	H7	C3	H9	109.896
H8	C3	H9	107.523	H11	C5	H12	117.141
H13	C6	H14	117.141

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

using model chemistry: BLYP/3-21G*

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	-0.432
2	C	0.442
3	C	-0.592
4	C	-0.356
5	C	-0.321
6	C	-0.321
7	H	0.206
8	H	0.201
9	H	0.201
10	H	0.171
11	H	0.211
12	H	0.190
13	H	0.211
14	H	0.190

	x	y	z	Total
	2.439	0.567	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	7.313	-0.198	0.000
y	-0.198	9.028	0.000
z	0.000	0.000	6.084

<r²>	170.347
(<r²>)^1/2	13.052

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

using model chemistry: BLYP/3-21G*

States and conformations

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