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	hartrees
Energy at 0K	-267.907620
Energy at 298.15K	-267.916395
HF Energy	-267.322096
Nuclear repulsion energy	228.620874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3161	3.53
2	A'	3250	3104	3.47
3	A'	3204	3059	4.73
4	A'	3191	3047	9.78
5	A'	3084	2944	2.06
6	A'	1664	1589	17.91
7	A'	1563	1492	7.64
8	A'	1547	1477	12.33
9	A'	1462	1396	21.88
10	A'	1419	1354	70.13
11	A'	1219	1164	102.36
12	A'	1198	1144	5.97
13	A'	1145	1093	8.95
14	A'	1126	1076	7.16
15	A'	995	950	46.97
16	A'	885	845	18.47
17	A'	843	805	3.12
18	A'	762	727	0.42
19	A'	588	562	6.27
20	A'	384	367	4.73
21	A'	254	242	4.49
22	A"	3294	3146	0.42
23	A"	3201	3056	7.51
24	A"	3151	3009	6.93
25	A"	1580	1509	11.12
26	A"	1536	1467	5.40
27	A"	1261	1204	0.00
28	A"	1187	1133	3.92
29	A"	1175	1122	2.88
30	A"	1115	1065	4.67
31	A"	933	891	1.69
32	A"	813	777	4.51
33	A"	643	614	0.74
34	A"	271	259	0.08
35	A"	157	150	0.19
36	A"	66	63	1.91

Atom	x (Å)	y (Å)	z (Å)
O1	-1.341	-0.847	0.000
C2	-0.087	-0.795	0.000
C3	0.789	-2.046	0.000
C4	0.632	0.515	0.000
C5	-0.087	1.651	0.757
C6	-0.087	1.651	-0.757
H7	0.147	-2.929	0.000
H8	1.432	-2.053	-0.888
H9	1.432	-2.053	0.888
H10	1.714	0.491	0.000
H11	-1.008	1.357	1.245
H12	0.527	2.376	1.276
H13	-1.008	1.357	-1.245
H14	0.527	2.376	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2553	2.4446	2.3972	2.8956	2.8956	2.5590	3.1519	3.1519	3.3349	2.5529	3.9376	2.5529	3.9376
C2	1.2553		1.5272	1.4942	2.5601	2.5601	2.1469	2.1631	2.1631	2.2127	2.6513	3.4725	2.6513	3.4725
C3	2.4446	1.5272		2.5660	3.8736	3.8736	1.0923	1.0963	1.0963	2.7003	4.0446	4.6093	4.0446	4.6093
C4	2.3972	1.4942	2.5660		1.5422	1.5422	3.4783	2.8329	2.8329	1.0823	2.2244	2.2584	2.2244	2.2584
C5	2.8956	2.5601	3.8736	1.5422		1.5142	4.6477	4.3279	4.0052	2.2712	1.0835	1.0827	2.2238	2.2444
C6	2.8956	2.5601	3.8736	1.5422	1.5142		4.6477	4.0052	4.3279	2.2712	2.2238	2.2444	1.0835	1.0827
H7	2.5590	2.1469	1.0923	3.4783	4.6477	4.6477		1.7914	1.7914	3.7623	4.6100	5.4693	4.6100	5.4693
H8	3.1519	2.1631	1.0963	2.8329	4.3279	4.0052	1.7914		1.7760	2.7095	4.7045	5.0114	4.2083	4.5366
H9	3.1519	2.1631	1.0963	2.8329	4.0052	4.3279	1.7914	1.7760		2.7095	4.2083	4.5366	4.7045	5.0114
H10	3.3349	2.2127	2.7003	1.0823	2.2712	2.2712	3.7623	2.7095	2.7095		3.1157	2.5662	3.1157	2.5662
H11	2.5529	2.6513	4.0446	2.2244	1.0835	2.2238	4.6100	4.7045	4.2083	3.1157		1.8433	2.4907	3.1233
H12	3.9376	3.4725	4.6093	2.2584	1.0827	2.2444	5.4693	5.0114	4.5366	2.5662	1.8433		3.1233	2.5525
H13	2.5529	2.6513	4.0446	2.2244	2.2238	1.0835	4.6100	4.2083	4.7045	3.1157	2.4907	3.1233		1.8433
H14	3.9376	3.4725	4.6093	2.2584	2.2444	1.0827	5.4693	4.5366	5.0114	2.5662	3.1233	2.5525	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.636	O1	C2	C4	121.109
C2	C3	H7	108.948	C2	C3	H8	109.986
C2	C3	H9	109.986	C2	C4	C5	114.938
C2	C4	C6	114.938	C2	C4	H10	117.471
C3	C2	C4	116.255	C4	C5	C6	60.597
C4	C5	H11	114.681	C4	C5	H12	117.651
C4	C6	C5	60.597	C4	C6	H13	114.681
C4	C6	H14	117.651	C5	C4	C6	58.805
C5	C4	H10	118.810	C5	C6	H13	116.782
C5	C6	H14	118.652	C6	C4	H10	118.810
C6	C5	H11	116.782	C6	C5	H12	118.652
H7	C3	H8	109.865	H7	C3	H9	109.865
H8	C3	H9	108.183	H11	C5	H12	116.623
H13	C6	H14	116.623

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

using model chemistry: MP2=FULL/3-21G

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: MP2=FULL/3-21G

States and conformations

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