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	hartrees
Energy at 0K	-269.539733
Energy at 298.15K	-269.548612
HF Energy	-268.834401
Nuclear repulsion energy	231.556258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3122	6.30
2	A'	3305	3052	8.92
3	A'	3293	3042	7.98
4	A'	3284	3033	9.83
5	A'	3169	2927	2.95
6	A'	1926	1779	137.90
7	A'	1608	1485	14.95
8	A'	1566	1447	11.73
9	A'	1524	1407	104.82
10	A'	1484	1371	6.63
11	A'	1303	1203	10.19
12	A'	1276	1179	79.60
13	A'	1182	1092	13.14
14	A'	1153	1065	10.53
15	A'	1044	964	38.93
16	A'	988	912	17.18
17	A'	856	791	0.99
18	A'	799	738	0.07
19	A'	624	577	15.93
20	A'	391	361	4.33
21	A'	255	235	4.87
22	A"	3368	3111	0.49
23	A"	3278	3028	12.34
24	A"	3238	2991	9.20
25	A"	1573	1453	10.22
26	A"	1553	1435	2.80
27	A"	1287	1188	0.17
28	A"	1206	1114	1.77
29	A"	1182	1092	2.56
30	A"	1128	1042	3.91
31	A"	964	890	0.82
32	A"	895	826	5.59
33	A"	639	590	3.07
34	A"	277	256	0.62
35	A"	146	135	0.01
36	A"	72	67	1.97

Atom	x (Å)	y (Å)	z (Å)
O1	-1.470	-0.555	0.000
C2	-0.278	-0.755	0.000
C3	0.297	-2.148	0.000
C4	0.694	0.372	0.000
C5	0.297	1.624	0.741
C6	0.297	1.624	-0.741
H7	-0.506	-2.877	0.000
H8	0.926	-2.292	-0.878
H9	0.926	-2.292	0.878
H10	1.741	0.105	0.000
H11	-0.659	1.593	1.240
H12	1.077	2.158	1.261
H13	-0.659	1.593	-1.240
H14	1.077	2.158	-1.261

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2091	2.3793	2.3546	2.9014	2.9014	2.5142	3.0875	3.0875	3.2780	2.6096	3.9289	2.6096	3.9289
C2	1.2091		1.5066	1.4885	2.5570	2.5570	2.1338	2.1408	2.1408	2.1941	2.6827	3.4513	2.6827	3.4513
C3	2.3793	1.5066		2.5509	3.8436	3.8436	1.0846	1.0897	1.0897	2.6755	4.0553	4.5538	4.0553	4.5538
C4	2.3546	1.4885	2.5509		1.5077	1.5077	3.4634	2.8144	2.8144	1.0800	2.2041	2.2196	2.2041	2.2196
C5	2.9014	2.5570	3.8436	1.5077		1.4810	4.6312	4.2835	3.9684	2.2226	1.0784	1.0790	2.1989	2.2137
C6	2.9014	2.5570	3.8436	1.5077	1.4810		4.6312	3.9684	4.2835	2.2226	2.1989	2.2137	1.0784	1.0790
H7	2.5142	2.1338	1.0846	3.4634	4.6312	4.6312		1.7789	1.7789	3.7332	4.6413	5.4262	4.6413	5.4262
H8	3.0875	2.1408	1.0897	2.8144	4.2835	3.9684	1.7789		1.7554	2.6791	4.7001	4.9396	4.2117	4.4689
H9	3.0875	2.1408	1.0897	2.8144	3.9684	4.2835	1.7789	1.7554		2.6791	4.2117	4.4689	4.7001	4.9396
H10	3.2780	2.1941	2.6755	1.0800	2.2226	2.2226	3.7332	2.6791	2.6791		3.0835	2.4994	3.0835	2.4994
H11	2.6096	2.6827	4.0553	2.2041	1.0784	2.1989	4.6413	4.7001	4.2117	3.0835		1.8248	2.4794	3.0958
H12	3.9289	3.4513	4.5538	2.2196	1.0790	2.2137	5.4262	4.9396	4.4689	2.4994	1.8248		3.0958	2.5226
H13	2.6096	2.6827	4.0553	2.2041	2.1989	1.0784	4.6413	4.2117	4.7001	3.0835	2.4794	3.0958		1.8248
H14	3.9289	3.4513	4.5538	2.2196	2.2137	1.0790	5.4262	4.4689	4.9396	2.4994	3.0958	2.5226	1.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.972	O1	C2	C4	121.240
C2	C3	H7	109.799	C2	C3	H8	110.047
C2	C3	H9	110.047	C2	C4	C5	117.171
C2	C4	C6	117.171	C2	C4	H10	116.454
C3	C2	C4	116.788	C4	C5	C6	60.584
C4	C5	H11	115.929	C4	C5	H12	117.236
C4	C6	C5	60.584	C4	C6	H13	115.929
C4	C6	H14	117.236	C5	C4	C6	58.832
C5	C4	H10	117.432	C5	C6	H13	117.572
C5	C6	H14	118.860	C6	C4	H10	117.432
C6	C5	H11	117.572	C6	C5	H12	118.860
H7	C3	H8	109.800	H7	C3	H9	109.800
H8	C3	H9	107.313	H11	C5	H12	115.514
H13	C6	H14	115.514

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

using model chemistry: CID/6-31G*

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

using model chemistry: CID/6-31G*

States and conformations

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