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	hartrees
Energy at 0K	-269.768753
Energy at 298.15K	-269.777488
HF Energy	-268.853009
Nuclear repulsion energy	230.394131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3112	6.06
2	A'	3269	3042	8.15
3	A'	3255	3028	9.38
4	A'	3242	3017	8.94
5	A'	3125	2908	4.20
6	A'	1852	1723	139.79
7	A'	1561	1453	13.28
8	A'	1523	1417	12.50
9	A'	1477	1374	96.43
10	A'	1436	1336	7.42
11	A'	1262	1174	15.28
12	A'	1238	1152	71.50
13	A'	1147	1067	10.44
14	A'	1119	1041	10.55
15	A'	1012	942	40.20
16	A'	955	889	19.38
17	A'	836	778	0.87
18	A'	775	721	0.41
19	A'	606	564	14.26
20	A'	380	354	3.67
21	A'	242	225	4.36
22	A"	3332	3100	0.55
23	A"	3238	3013	12.03
24	A"	3201	2978	9.18
25	A"	1526	1420	9.58
26	A"	1514	1409	1.92
27	A"	1251	1164	0.36
28	A"	1169	1088	2.74
29	A"	1138	1059	2.59
30	A"	1083	1008	1.24
31	A"	923	859	0.32
32	A"	867	807	7.25
33	A"	613	570	2.39
34	A"	266	248	0.51
35	A"	136	127	0.01
36	A"	67	63	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.561	0.000
C2	-0.279	-0.761	0.000
C3	0.301	-2.156	0.000
C4	0.694	0.371	0.000
C5	0.301	1.633	0.746
C6	0.301	1.633	-0.746
H7	-0.501	-2.888	0.000
H8	0.931	-2.294	-0.879
H9	0.931	-2.294	0.879
H10	1.741	0.103	0.000
H11	-0.658	1.606	1.242
H12	1.086	2.163	1.263
H13	-0.658	1.606	-1.242
H14	1.086	2.163	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2201	2.3925	2.3682	2.9245	2.9245	2.5255	3.0988	3.0988	3.2916	2.6310	3.9518	2.6310	3.9518
C2	1.2201		1.5113	1.4927	2.5736	2.5736	2.1394	2.1424	2.1424	2.1970	2.6999	3.4651	2.6999	3.4651
C3	2.3925	1.5113		2.5583	3.8626	3.8626	1.0856	1.0908	1.0908	2.6798	4.0768	4.5685	4.0768	4.5685
C4	2.3682	1.4927	2.5583		1.5179	1.5179	3.4720	2.8170	2.8170	1.0808	2.2128	2.2270	2.2128	2.2270
C5	2.9245	2.5736	3.8626	1.5179		1.4915	4.6525	4.2973	3.9804	2.2302	1.0797	1.0797	2.2071	2.2214
C6	2.9245	2.5736	3.8626	1.5179	1.4915		4.6525	3.9804	4.2973	2.2302	2.2071	2.2214	1.0797	1.0797
H7	2.5255	2.1394	1.0856	3.4720	4.6525	4.6525		1.7826	1.7826	3.7387	4.6658	5.4435	4.6658	5.4435
H8	3.0988	2.1424	1.0908	2.8170	4.2973	3.9804	1.7826		1.7587	2.6791	4.7161	4.9481	4.2276	4.4765
H9	3.0988	2.1424	1.0908	2.8170	3.9804	4.2973	1.7826	1.7587		2.6791	4.2276	4.4765	4.7161	4.9481
H10	3.2916	2.1970	2.6798	1.0808	2.2302	2.2302	3.7387	2.6791	2.6791		3.0917	2.5036	3.0917	2.5036
H11	2.6310	2.6999	4.0768	2.2128	1.0797	2.2071	4.6658	4.7161	4.2276	3.0917		1.8309	2.4845	3.1033
H12	3.9518	3.4651	4.5685	2.2270	1.0797	2.2214	5.4435	4.9481	4.4765	2.5036	1.8309		3.1033	2.5269
H13	2.6310	2.6999	4.0768	2.2128	2.2071	1.0797	4.6658	4.2276	4.7161	3.0917	2.4845	3.1033		1.8309
H14	3.9518	3.4651	4.5685	2.2270	2.2214	1.0797	5.4435	4.4765	4.9481	2.5036	3.1033	2.5269	1.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.942	O1	C2	C4	121.283
C2	C3	H7	109.848	C2	C3	H8	109.779
C2	C3	H9	109.779	C2	C4	C5	117.481
C2	C4	C6	117.481	C2	C4	H10	116.313
C3	C2	C4	116.775	C4	C5	C6	60.574
C4	C5	H11	115.802	C4	C5	H12	117.036
C4	C6	C5	60.574	C4	C6	H13	115.802
C4	C6	H14	117.036	C5	C4	C6	58.852
C5	C4	H10	117.233	C5	C6	H13	117.378
C5	C6	H14	118.651	C6	C4	H10	117.233
C6	C5	H11	117.378	C6	C5	H12	118.651
H7	C3	H8	109.981	H7	C3	H9	109.981
H8	C3	H9	107.439	H11	C5	H12	115.964
H13	C6	H14	115.964

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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