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	hartrees
Energy at 0K	-268.885884
Energy at 298.15K	-268.894489
HF Energy	-268.885884
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3171	5.74
2	A'	3174	3120	6.37
3	A'	3118	3065	11.33
4	A'	3117	3064	13.44
5	A'	2993	2942	2.95
6	A'	1671	1643	55.55
7	A'	1493	1468	10.46
8	A'	1472	1447	11.36
9	A'	1395	1372	28.07
10	A'	1368	1344	85.67
11	A'	1179	1159	90.58
12	A'	1164	1144	17.69
13	A'	1102	1083	14.31
14	A'	1056	1038	15.89
15	A'	954	938	59.39
16	A'	869	854	22.13
17	A'	808	794	4.08
18	A'	747	735	0.11
19	A'	573	563	3.41
20	A'	382	375	5.88
21	A'	255	250	4.78
22	A"	3208	3153	0.30
23	A"	3116	3063	13.99
24	A"	3050	2999	9.48
25	A"	1515	1489	12.38
26	A"	1459	1435	7.80
27	A"	1207	1187	0.01
28	A"	1120	1101	3.98
29	A"	1102	1083	1.30
30	A"	1064	1046	10.05
31	A"	875	860	3.68
32	A"	785	771	2.26
33	A"	628	617	0.33
34	A"	261	257	0.06
35	A"	142	140	0.40
36	A"	68	67	2.44

Atom	x (Å)	y (Å)	z (Å)
O1	-1.340	-0.858	0.000
C2	-0.094	-0.794	0.000
C3	0.802	-2.031	0.000
C4	0.626	0.511	0.000
C5	-0.094	1.650	0.754
C6	-0.094	1.650	-0.754
H7	0.185	-2.936	0.000
H8	1.454	-2.019	-0.889
H9	1.454	-2.019	0.889
H10	1.711	0.488	0.000
H11	-1.017	1.348	1.243
H12	0.533	2.370	1.275
H13	-1.017	1.348	-1.243
H14	0.533	2.370	-1.275

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2478	2.4424	2.3958	2.9006	2.9006	2.5774	3.1530	3.1530	3.3347	2.5523	3.9438	2.5523	3.9438
C2	1.2478		1.5274	1.4908	2.5583	2.5583	2.1599	2.1643	2.1643	2.2140	2.6430	3.4685	2.6430	3.4685
C3	2.4424	1.5274		2.5485	3.8633	3.8633	1.0956	1.1022	1.1022	2.6779	4.0338	4.5899	4.0338	4.5899
C4	2.3958	1.4908	2.5485		1.5443	1.5443	3.4756	2.8066	2.8066	1.0854	2.2236	2.2559	2.2236	2.2559
C5	2.9006	2.5583	3.8633	1.5443		1.5090	4.6564	4.3079	3.9843	2.2757	1.0875	1.0872	2.2212	2.2429
C6	2.9006	2.5583	3.8633	1.5443	1.5090		4.6564	3.9843	4.3079	2.2757	2.2212	2.2429	1.0875	1.0872
H7	2.5774	2.1599	1.0956	3.4756	4.6564	4.6564		1.8005	1.8005	3.7488	4.6196	5.4682	4.6196	5.4682
H8	3.1530	2.1643	1.1022	2.8066	4.3079	3.9843	1.8005		1.7784	2.6721	4.6886	4.9792	4.1908	4.5007
H9	3.1530	2.1643	1.1022	2.8066	3.9843	4.3079	1.8005	1.7784		2.6721	4.1908	4.5007	4.6886	4.9792
H10	3.3347	2.2140	2.6779	1.0854	2.2757	2.2757	3.7488	2.6721	2.6721		3.1190	2.5606	3.1190	2.5606
H11	2.5523	2.6430	4.0338	2.2236	1.0875	2.2212	4.6196	4.6886	4.1908	3.1190		1.8571	2.4857	3.1287
H12	3.9438	3.4685	4.5899	2.2559	1.0872	2.2429	5.4682	4.9792	4.5007	2.5606	1.8571		3.1287	2.5506
H13	2.5523	2.6430	4.0338	2.2236	2.2212	1.0875	4.6196	4.1908	4.6886	3.1190	2.4857	3.1287		1.8571
H14	3.9438	3.4685	4.5899	2.2559	2.2429	1.0872	5.4682	4.5007	4.9792	2.5606	3.1287	2.5506	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.547	O1	C2	C4	122.036
C2	C3	H7	109.325	C2	C3	H8	110.199
C2	C3	H9	110.199	C2	C4	C5	116.236
C2	C4	C6	116.236	C2	C4	H10	116.946
C3	C2	C4	114.417	C4	C5	C6	60.550
C4	C5	H11	115.482	C4	C5	H12	117.162
C4	C6	C5	60.550	C4	C6	H13	115.482
C4	C6	H14	117.162	C5	C4	C6	58.901
C5	C4	H10	117.933	C5	C6	H13	117.309
C5	C6	H14	119.000	C6	C4	H10	117.933
C6	C5	H11	117.309	C6	C5	H12	119.000
H7	C3	H8	109.910	H7	C3	H9	109.910
H8	C3	H9	107.277	H11	C5	H12	115.897
H13	C6	H14	115.897

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

using model chemistry: B97D3/3-21G

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	-0.461
2	C	0.466
3	C	-0.649
4	C	-0.411
5	C	-0.361
6	C	-0.361
7	H	0.229
8	H	0.222
9	H	0.222
10	H	0.201
11	H	0.237
12	H	0.215
13	H	0.237
14	H	0.215

	x	y	z	Total
	2.556	0.622	0.000	2.630
CHELPG
AIM
ESP

	x	y	z
x	7.264	-0.199	0.000
y	-0.199	8.912	0.000
z	0.000	0.000	6.064

<r²>	168.546
(<r²>)^1/2	12.983

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

using model chemistry: B97D3/3-21G

States and conformations

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