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	hartrees
Energy at 0K	-270.502811
Energy at 298.15K	-270.511449
HF Energy	-270.502811
Nuclear repulsion energy	231.207486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3127	3.64
2	A'	3203	3058	8.96
3	A'	3190	3046	8.24
4	A'	3171	3027	9.37
5	A'	3060	2922	2.15
6	A'	1826	1743	125.71
7	A'	1493	1426	13.07
8	A'	1464	1398	12.63
9	A'	1422	1357	107.43
10	A'	1374	1312	13.07
11	A'	1238	1182	2.09
12	A'	1200	1146	87.13
13	A'	1115	1064	15.21
14	A'	1067	1018	10.71
15	A'	977	932	49.90
16	A'	943	900	4.81
17	A'	807	770	2.49
18	A'	760	726	0.14
19	A'	595	568	10.77
20	A'	372	355	4.31
21	A'	237	226	4.41
22	A"	3262	3114	0.40
23	A"	3169	3025	12.70
24	A"	3133	2991	5.76
25	A"	1477	1410	8.63
26	A"	1451	1385	4.13
27	A"	1214	1159	0.13
28	A"	1133	1082	1.36
29	A"	1097	1048	1.25
30	A"	1053	1006	5.04
31	A"	894	854	0.61
32	A"	845	807	3.90
33	A"	606	578	1.11
34	A"	256	244	0.35
35	A"	148	141	0.07
36	A"	66	63	1.90

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.550	0.000
C2	-0.280	-0.754	0.000
C3	0.296	-2.148	0.000
C4	0.699	0.367	0.000
C5	0.296	1.625	0.741
C6	0.296	1.625	-0.741
H7	-0.504	-2.886	0.000
H8	0.934	-2.291	-0.879
H9	0.934	-2.291	0.879
H10	1.749	0.099	0.000
H11	-0.665	1.580	1.238
H12	1.077	2.160	1.267
H13	-0.665	1.580	-1.238
H14	1.077	2.160	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2101	2.3845	2.3583	2.9002	2.9002	2.5291	3.0975	3.0975	3.2874	2.5934	3.9312	2.5934	3.9312
C2	1.2101		1.5090	1.4887	2.5573	2.5573	2.1441	2.1465	2.1465	2.2018	2.6702	3.4551	2.6702	3.4551
C3	2.3845	1.5090		2.5472	3.8450	3.8450	1.0889	1.0946	1.0946	2.6762	4.0448	4.5578	4.0448	4.5578
C4	2.3583	1.4887	2.5472		1.5145	1.5145	3.4687	2.8089	2.8089	1.0835	2.2062	2.2276	2.2062	2.2276
C5	2.9002	2.5573	3.8450	1.5145		1.4827	4.6410	4.2849	3.9692	2.2332	1.0831	1.0828	2.2012	2.2202
C6	2.9002	2.5573	3.8450	1.5145	1.4827		4.6410	3.9692	4.2849	2.2332	2.2012	2.2202	1.0831	1.0828
H7	2.5291	2.1441	1.0889	3.4687	4.6410	4.6410		1.7872	1.7872	3.7406	4.6379	5.4377	4.6379	5.4377
H8	3.0975	2.1465	1.0946	2.8089	4.2849	3.9692	1.7872		1.7572	2.6738	4.6927	4.9427	4.2036	4.4697
H9	3.0975	2.1465	1.0946	2.8089	3.9692	4.2849	1.7872	1.7572		2.6738	4.2036	4.4697	4.6927	4.9427
H10	3.2874	2.2018	2.6762	1.0835	2.2332	2.2332	3.7406	2.6738	2.6738		3.0912	2.5103	3.0912	2.5103
H11	2.5934	2.6702	4.0448	2.2062	1.0831	2.2012	4.6379	4.6927	4.2036	3.0912		1.8364	2.4766	3.1059
H12	3.9312	3.4551	4.5578	2.2276	1.0828	2.2202	5.4377	4.9427	4.4697	2.5103	1.8364		3.1059	2.5336
H13	2.5934	2.6702	4.0448	2.2062	2.2012	1.0831	4.6379	4.2036	4.6927	3.0912	2.4766	3.1059		1.8364
H14	3.9312	3.4551	4.5578	2.2276	2.2202	1.0828	5.4377	4.4697	4.9427	2.5103	3.1059	2.5336	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.171	O1	C2	C4	121.468
C2	C3	H7	110.187	C2	C3	H8	110.047
C2	C3	H9	110.047	C2	C4	C5	116.749
C2	C4	C6	116.749	C2	C4	H10	116.862
C3	C2	C4	116.361	C4	C5	C6	60.693
C4	C5	H11	115.265	C4	C5	H12	117.133
C4	C6	C5	60.693	C4	C6	H13	115.265
C4	C6	H14	117.133	C5	C4	C6	58.615
C5	C4	H10	117.575	C5	C6	H13	117.310
C5	C6	H14	119.030	C6	C4	H10	117.575
C6	C5	H11	117.310	C6	C5	H12	119.030
H7	C3	H8	109.864	H7	C3	H9	109.864
H8	C3	H9	106.772	H11	C5	H12	115.961
H13	C6	H14	115.961

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.349
2	C	0.404
3	C	-0.556
4	C	-0.166
5	C	-0.296
6	C	-0.296
7	H	0.169
8	H	0.166
9	H	0.166
10	H	0.123
11	H	0.169
12	H	0.148
13	H	0.169
14	H	0.148

	x	y	z	Total
	2.703	-0.020	0.000	2.703
CHELPG
AIM
ESP

	x	y	z
x	7.756	0.194	0.000
y	0.194	9.473	0.000
z	0.000	0.000	6.743

<r²>	166.550
(<r²>)^1/2	12.905

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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