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	hartrees
Energy at 0K	-270.474272
Energy at 298.15K	-270.482978
HF Energy	-270.474272
Nuclear repulsion energy	231.773920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3129	10.09
2	A'	3196	3064	11.72
3	A'	3183	3051	12.88
4	A'	3162	3031	11.68
5	A'	3061	2934	3.53
6	A'	1817	1742	140.41
7	A'	1516	1454	15.23
8	A'	1483	1421	17.50
9	A'	1432	1373	124.56
10	A'	1389	1331	13.27
11	A'	1250	1198	1.56
12	A'	1206	1156	86.75
13	A'	1123	1077	15.26
14	A'	1058	1015	11.42
15	A'	981	940	55.52
16	A'	947	908	9.56
17	A'	819	785	2.41
18	A'	765	733	0.31
19	A'	597	572	11.52
20	A'	374	359	4.12
21	A'	249	238	3.78
22	A"	3250	3115	0.60
23	A"	3160	3029	18.19
24	A"	3125	2996	10.64
25	A"	1492	1430	11.68
26	A"	1469	1409	5.80
27	A"	1220	1170	0.34
28	A"	1133	1086	2.78
29	A"	1092	1047	1.44
30	A"	1057	1013	5.58
31	A"	900	863	0.21
32	A"	852	816	5.91
33	A"	609	584	1.40
34	A"	270	259	0.28
35	A"	149	143	0.07
36	A"	76	73	1.97

Atom	x (Å)	y (Å)	z (Å)
O1	-1.466	-0.541	0.000
C2	-0.275	-0.752	0.000
C3	0.292	-2.145	0.000
C4	0.703	0.366	0.000
C5	0.292	1.619	0.739
C6	0.292	1.619	-0.739
H7	-0.511	-2.876	0.000
H8	0.926	-2.296	-0.877
H9	0.926	-2.296	0.877
H10	1.754	0.104	0.000
H11	-0.668	1.567	1.235
H12	1.068	2.159	1.265
H13	-0.668	1.567	-1.235
H14	1.068	2.159	-1.265

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2093	2.3799	2.3514	2.8821	2.8821	2.5228	3.0932	3.0932	3.2838	2.5706	3.9132	2.5706	3.9132
C2	1.2093		1.5046	1.4853	2.5473	2.5473	2.1378	2.1438	2.1438	2.2019	2.6562	3.4459	2.6562	3.4459
C3	2.3799	1.5046		2.5443	3.8360	3.8360	1.0866	1.0923	1.0923	2.6823	4.0282	4.5523	4.0282	4.5523
C4	2.3514	1.4853	2.5443		1.5119	1.5119	3.4622	2.8111	2.8111	1.0824	2.2016	2.2243	2.2016	2.2243
C5	2.8821	2.5473	3.8360	1.5119		1.4786	4.6261	4.2824	3.9680	2.2306	1.0816	1.0814	2.1957	2.2160
C6	2.8821	2.5473	3.8360	1.5119	1.4786		4.6261	3.9680	4.2824	2.2306	2.1957	2.2160	1.0816	1.0814
H7	2.5228	2.1378	1.0866	3.4622	4.6261	4.6261		1.7808	1.7808	3.7435	4.6146	5.4264	4.6146	5.4264
H8	3.0932	2.1438	1.0923	2.8111	4.2824	3.9680	1.7808		1.7540	2.6860	4.6819	4.9446	4.1939	4.4734
H9	3.0932	2.1438	1.0923	2.8111	3.9680	4.2824	1.7808	1.7540		2.6860	4.1939	4.4734	4.6819	4.9446
H10	3.2838	2.2019	2.6823	1.0824	2.2306	2.2306	3.7435	2.6860	2.6860		3.0865	2.5080	3.0865	2.5080
H11	2.5706	2.6562	4.0282	2.2016	1.0816	2.1957	4.6146	4.6819	4.1939	3.0865		1.8341	2.4693	3.1003
H12	3.9132	3.4459	4.5523	2.2243	1.0814	2.2160	5.4264	4.9446	4.4734	2.5080	1.8341		3.1003	2.5302
H13	2.5706	2.6562	4.0282	2.2016	2.1957	1.0816	4.6146	4.1939	4.6819	3.0865	2.4693	3.1003		1.8341
H14	3.9132	3.4459	4.5523	2.2243	2.2160	1.0814	5.4264	4.4734	4.9446	2.5080	3.1003	2.5302	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.175	O1	C2	C4	121.193
C2	C3	H7	110.144	C2	C3	H8	110.273
C2	C3	H9	110.273	C2	C4	C5	116.400
C2	C4	C6	116.400	C2	C4	H10	117.224
C3	C2	C4	116.632	C4	C5	C6	60.725
C4	C5	H11	115.175	C4	C5	H12	117.154
C4	C6	C5	60.725	C4	C6	H13	115.175
C4	C6	H14	117.154	C5	C4	C6	58.550
C5	C4	H10	117.640	C5	C6	H13	117.257
C5	C6	H14	119.092	C6	C4	H10	117.640
C6	C5	H11	117.257	C6	C5	H12	119.092
H7	C3	H8	109.635	H7	C3	H9	109.635
H8	C3	H9	106.822	H11	C5	H12	115.980
H13	C6	H14	115.980

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

using model chemistry: B1B95/6-311G*

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	-0.324
2	C	0.343
3	C	-0.741
4	C	-0.361
5	C	-0.421
6	C	-0.421
7	H	0.249
8	H	0.242
9	H	0.242
10	H	0.219
11	H	0.253
12	H	0.234
13	H	0.253
14	H	0.234

	x	y	z	Total
	2.799	-0.012	0.000	2.799
CHELPG
AIM
ESP

	x	y	z
x	7.934	0.131	0.000
y	0.131	9.660	0.000
z	0.000	0.000	6.897

<r²>	166.163
(<r²>)^1/2	12.890

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

using model chemistry: B1B95/6-311G*

States and conformations

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