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	hartrees
Energy at 0K	-269.543027
Energy at 298.15K	-269.551901
HF Energy	-268.834360
Nuclear repulsion energy	231.496259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3127	6.65
2	A'	3302	3057	9.18
3	A'	3290	3046	8.24
4	A'	3281	3038	10.27
5	A'	3166	2931	3.10
6	A'	1920	1778	137.37
7	A'	1607	1487	14.63
8	A'	1566	1450	11.71
9	A'	1522	1409	104.04
10	A'	1483	1373	6.46
11	A'	1301	1205	10.67
12	A'	1275	1180	79.42
13	A'	1181	1094	12.95
14	A'	1152	1067	10.49
15	A'	1042	965	39.29
16	A'	986	913	17.27
17	A'	856	792	1.00
18	A'	798	738	0.07
19	A'	623	577	15.74
20	A'	391	362	4.33
21	A'	254	235	4.86
22	A"	3365	3115	0.48
23	A"	3276	3033	12.81
24	A"	3235	2995	9.60
25	A"	1572	1456	10.09
26	A"	1552	1437	2.69
27	A"	1286	1191	0.17
28	A"	1205	1116	1.74
29	A"	1181	1094	2.53
30	A"	1127	1043	3.86
31	A"	962	890	0.77
32	A"	893	827	5.57
33	A"	638	591	3.09
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	-1.471	-0.555	0.000
C2	-0.278	-0.755	0.000
C3	0.297	-2.148	0.000
C4	0.695	0.372	0.000
C5	0.297	1.624	0.741
C6	0.297	1.624	-0.741
H7	-0.506	-2.878	0.000
H8	0.927	-2.293	-0.878
H9	0.927	-2.293	0.878
H10	1.741	0.104	0.000
H11	-0.659	1.593	1.240
H12	1.077	2.158	1.262
H13	-0.659	1.593	-1.240
H14	1.077	2.158	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2099	2.3804	2.3556	2.9019	2.9019	2.5154	3.0887	3.0887	3.2793	2.6096	3.9296	2.6096	3.9296
C2	1.2099		1.5070	1.4888	2.5574	2.5574	2.1344	2.1411	2.1411	2.1947	2.6827	3.4518	2.6827	3.4518
C3	2.3804	1.5070		2.5513	3.8443	3.8443	1.0847	1.0898	1.0898	2.6760	4.0557	4.5547	4.0557	4.5547
C4	2.3556	1.4888	2.5513		1.5082	1.5082	3.4641	2.8147	2.8147	1.0802	2.2045	2.2200	2.2045	2.2200
C5	2.9019	2.5574	3.8443	1.5082		1.4814	4.6321	4.2842	3.9691	2.2233	1.0786	1.0791	2.1992	2.2141
C6	2.9019	2.5574	3.8443	1.5082	1.4814		4.6321	3.9691	4.2842	2.2233	2.1992	2.2141	1.0786	1.0791
H7	2.5154	2.1344	1.0847	3.4641	4.6321	4.6321		1.7791	1.7791	3.7340	4.6418	5.4272	4.6418	5.4272
H8	3.0887	2.1411	1.0898	2.8147	4.2842	3.9691	1.7791		1.7556	2.6795	4.7005	4.9404	4.2121	4.4697
H9	3.0887	2.1411	1.0898	2.8147	3.9691	4.2842	1.7791	1.7556		2.6795	4.2121	4.4697	4.7005	4.9404
H10	3.2793	2.1947	2.6760	1.0802	2.2233	2.2233	3.7340	2.6795	2.6795		3.0842	2.5001	3.0842	2.5001
H11	2.6096	2.6827	4.0557	2.2045	1.0786	2.1992	4.6418	4.7005	4.2121	3.0842		1.8251	2.4797	3.0964
H12	3.9296	3.4518	4.5547	2.2200	1.0791	2.2141	5.4272	4.9404	4.4697	2.5001	1.8251		3.0964	2.5231
H13	2.6096	2.6827	4.0557	2.2045	2.1992	1.0786	4.6418	4.2121	4.7005	3.0842	2.4797	3.0964		1.8251
H14	3.9296	3.4518	4.5547	2.2200	2.2141	1.0791	5.4272	4.4697	4.9404	2.5001	3.0964	2.5231	1.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.981	O1	C2	C4	121.242
C2	C3	H7	109.809	C2	C3	H8	110.042
C2	C3	H9	110.042	C2	C4	C5	117.149
C2	C4	C6	117.149	C2	C4	H10	116.468
C3	C2	C4	116.777	C4	C5	C6	60.586
C4	C5	H11	115.921	C4	C5	H12	117.231
C4	C6	C5	60.586	C4	C6	H13	115.921
C4	C6	H14	117.231	C5	C4	C6	58.827
C5	C4	H10	117.444	C5	C6	H13	117.567
C5	C6	H14	118.861	C6	C4	H10	117.444
C6	C5	H11	117.567	C6	C5	H12	118.861
H7	C3	H8	109.800	H7	C3	H9	109.800
H8	C3	H9	107.312	H11	C5	H12	115.523
H13	C6	H14	115.523

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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