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	hartrees
Energy at 0K	-270.284049
Energy at 298.15K	-270.292698
HF Energy	-270.284049
Nuclear repulsion energy	231.145510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3124	8.73
2	A'	3189	3057	11.29
3	A'	3177	3045	11.94
4	A'	3157	3026	11.89
5	A'	3054	2927	3.21
6	A'	1816	1741	141.58
7	A'	1507	1444	15.96
8	A'	1478	1417	18.37
9	A'	1432	1372	123.38
10	A'	1387	1329	16.23
11	A'	1245	1193	2.49
12	A'	1206	1156	84.67
13	A'	1121	1075	16.74
14	A'	1057	1013	11.07
15	A'	980	939	54.54
16	A'	946	906	10.56
17	A'	814	781	2.62
18	A'	764	732	0.26
19	A'	599	574	10.90
20	A'	375	359	4.20
21	A'	239	229	4.21
22	A"	3245	3110	0.44
23	A"	3155	3024	17.59
24	A"	3119	2990	9.64
25	A"	1487	1425	12.54
26	A"	1458	1398	6.60
27	A"	1220	1170	0.30
28	A"	1130	1083	2.40
29	A"	1089	1044	1.68
30	A"	1056	1012	6.24
31	A"	894	857	0.34
32	A"	848	813	6.01
33	A"	608	583	1.28
34	A"	255	245	0.23
35	A"	146	140	0.10
36	A"	68	65	2.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.474	-0.553	0.000
C2	-0.280	-0.755	0.000
C3	0.297	-2.146	0.000
C4	0.698	0.367	0.000
C5	0.297	1.626	0.741
C6	0.297	1.626	-0.741
H7	-0.504	-2.885	0.000
H8	0.933	-2.294	-0.879
H9	0.933	-2.294	0.879
H10	1.750	0.101	0.000
H11	-0.665	1.585	1.240
H12	1.080	2.159	1.267
H13	-0.665	1.585	-1.240
H14	1.080	2.159	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2109	2.3824	2.3587	2.9038	2.9038	2.5257	3.0983	3.0983	3.2899	2.6005	3.9353	2.6005	3.9353
C2	1.2109		1.5066	1.4882	2.5592	2.5592	2.1418	2.1481	2.1481	2.2033	2.6758	3.4567	2.6758	3.4567
C3	2.3824	1.5066		2.5450	3.8444	3.8444	1.0893	1.0951	1.0951	2.6764	4.0480	4.5562	4.0480	4.5562
C4	2.3587	1.4882	2.5450		1.5150	1.5150	3.4667	2.8122	2.8122	1.0853	2.2088	2.2283	2.2088	2.2283
C5	2.9038	2.5592	3.8444	1.5150		1.4818	4.6409	4.2890	3.9737	2.2331	1.0842	1.0842	2.2022	2.2208
C6	2.9038	2.5592	3.8444	1.5150	1.4818		4.6409	3.9737	4.2890	2.2331	2.2022	2.2208	1.0842	1.0842
H7	2.5257	2.1418	1.0893	3.4667	4.6409	4.6409		1.7852	1.7852	3.7412	4.6415	5.4368	4.6415	5.4368
H8	3.0983	2.1481	1.0951	2.8122	4.2890	3.9737	1.7852		1.7581	2.6790	4.7001	4.9458	4.2110	4.4727
H9	3.0983	2.1481	1.0951	2.8122	3.9737	4.2890	1.7852	1.7581		2.6790	4.2110	4.4727	4.7001	4.9458
H10	3.2899	2.2033	2.6764	1.0853	2.2331	2.2331	3.7412	2.6790	2.6790		3.0939	2.5083	3.0939	2.5083
H11	2.6005	2.6758	4.0480	2.2088	1.0842	2.2022	4.6415	4.7001	4.2110	3.0939		1.8375	2.4795	3.1083
H12	3.9353	3.4567	4.5562	2.2283	1.0842	2.2208	5.4368	4.9458	4.4727	2.5083	1.8375		3.1083	2.5349
H13	2.6005	2.6758	4.0480	2.2088	2.2022	1.0842	4.6415	4.2110	4.7001	3.0939	2.4795	3.1083		1.8375
H14	3.9353	3.4567	4.5562	2.2283	2.2208	1.0842	5.4368	4.4727	4.9458	2.5083	3.1083	2.5349	1.8375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.119	O1	C2	C4	121.493
C2	C3	H7	110.156	C2	C3	H8	110.309
C2	C3	H9	110.309	C2	C4	C5	116.893
C2	C4	C6	116.893	C2	C4	H10	116.915
C3	C2	C4	116.387	C4	C5	C6	60.722
C4	C5	H11	115.378	C4	C5	H12	117.060
C4	C6	C5	60.722	C4	C6	H13	115.378
C4	C6	H14	117.060	C5	C4	C6	58.557
C5	C4	H10	117.404	C5	C6	H13	117.394
C5	C6	H14	119.053	C6	C4	H10	117.404
C6	C5	H11	117.394	C6	C5	H12	119.053
H7	C3	H8	109.616	H7	C3	H9	109.616
H8	C3	H9	106.774	H11	C5	H12	115.858
H13	C6	H14	115.858

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

using model chemistry: PBE1PBE/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	-0.327
2	C	0.350
3	C	-0.755
4	C	-0.373
5	C	-0.425
6	C	-0.425
7	H	0.253
8	H	0.247
9	H	0.247
10	H	0.221
11	H	0.255
12	H	0.238
13	H	0.255
14	H	0.238

	x	y	z	Total
	2.812	0.010	0.000	2.812
CHELPG
AIM
ESP

	x	y	z
x	7.959	0.133	0.000
y	0.133	9.684	0.000
z	0.000	0.000	6.914

<r²>	167.146
(<r²>)^1/2	12.928

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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