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	hartrees
Energy at 0K	-269.777624
Energy at 298.15K	-269.786303
HF Energy	-268.852328
Nuclear repulsion energy	229.027849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3142	5.88
2	A'	3201	3071	8.55
3	A'	3187	3057	9.53
4	A'	3171	3042	8.80
5	A'	3061	2937	4.89
6	A'	1804	1731	108.22
7	A'	1512	1450	17.16
8	A'	1465	1406	12.09
9	A'	1436	1377	91.25
10	A'	1385	1329	5.79
11	A'	1233	1183	2.74
12	A'	1206	1157	76.96
13	A'	1114	1069	9.11
14	A'	1074	1031	7.44
15	A'	984	944	36.74
16	A'	938	900	10.06
17	A'	807	774	1.48
18	A'	757	726	0.27
19	A'	592	568	12.98
20	A'	373	358	3.84
21	A'	243	233	3.74
22	A"	3262	3130	0.43
23	A"	3165	3037	11.86
24	A"	3140	3012	9.73
25	A"	1478	1418	8.04
26	A"	1452	1393	2.46
27	A"	1211	1162	0.24
28	A"	1132	1086	1.67
29	A"	1098	1053	1.36
30	A"	1055	1012	2.30
31	A"	903	866	1.07
32	A"	840	806	4.64
33	A"	602	578	1.56
34	A"	264	253	0.39
35	A"	153	146	0.05
36	A"	68	65	1.53

Atom	x (Å)	y (Å)	z (Å)
O1	-1.487	-0.553	0.000
C2	-0.283	-0.762	0.000
C3	0.299	-2.167	0.000
C4	0.707	0.371	0.000
C5	0.299	1.637	0.751
C6	0.299	1.637	-0.751
H7	-0.512	-2.912	0.000
H8	0.939	-2.306	-0.891
H9	0.939	-2.306	0.891
H10	1.768	0.101	0.000
H11	-0.674	1.595	1.252
H12	1.089	2.183	1.276
H13	-0.674	1.595	-1.252
H14	1.089	2.183	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2219	2.4075	2.3803	2.9237	2.9237	2.5526	3.1233	3.1233	3.3203	2.6155	3.9687	2.6155	3.9687
C2	1.2219		1.5207	1.5048	2.5805	2.5805	2.1615	2.1614	2.1614	2.2258	2.6976	3.4912	2.6976	3.4912
C3	2.4075	1.5207		2.5707	3.8774	3.8774	1.1008	1.1058	1.1058	2.7026	4.0826	4.6021	4.0826	4.6021
C4	2.3803	1.5048	2.5707		1.5274	1.5274	3.5016	2.8312	2.8312	1.0953	2.2296	2.2493	2.2296	2.2493
C5	2.9237	2.5805	3.8774	1.5274		1.5023	4.6809	4.3191	3.9973	2.2542	1.0948	1.0948	2.2269	2.2435
C6	2.9237	2.5805	3.8774	1.5274	1.5023		4.6809	3.9973	4.3191	2.2542	2.2269	2.2435	1.0948	1.0948
H7	2.5526	2.1615	1.1008	3.5016	4.6809	4.6809		1.8071	1.8071	3.7784	4.6802	5.4909	4.6802	5.4909
H8	3.1233	2.1614	1.1058	2.8312	4.3191	3.9973	1.8071		1.7817	2.6977	4.7343	4.9875	4.2372	4.5087
H9	3.1233	2.1614	1.1058	2.8312	3.9973	4.3191	1.8071	1.7817		2.6977	4.2372	4.5087	4.7343	4.9875
H10	3.3203	2.2258	2.7026	1.0953	2.2542	2.2542	3.7784	2.6977	2.6977		3.1245	2.5348	3.1245	2.5348
H11	2.6155	2.6976	4.0826	2.2296	1.0948	2.2269	4.6802	4.7343	4.2372	3.1245		1.8586	2.5033	3.1375
H12	3.9687	3.4912	4.6021	2.2493	1.0948	2.2435	5.4909	4.9875	4.5087	2.5348	1.8586		3.1375	2.5524
H13	2.6155	2.6976	4.0826	2.2296	2.2269	1.0948	4.6802	4.2372	4.7343	3.1245	2.5033	3.1375		1.8586
H14	3.9687	3.4912	4.6021	2.2493	2.2435	1.0948	5.4909	4.5087	4.9875	2.5348	3.1375	2.5524	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.390	O1	C2	C4	121.257
C2	C3	H7	110.047	C2	C3	H8	109.751
C2	C3	H9	109.751	C2	C4	C5	116.650
C2	C4	C6	116.650	C2	C4	H10	116.876
C3	C2	C4	116.353	C4	C5	C6	60.542
C4	C5	H11	115.500	C4	C5	H12	117.184
C4	C6	C5	60.542	C4	C6	H13	115.500
C4	C6	H14	117.184	C5	C4	C6	58.917
C5	C4	H10	117.576	C5	C6	H13	117.203
C5	C6	H14	118.660	C6	C4	H10	117.576
C6	C5	H11	117.203	C6	C5	H12	118.660
H7	C3	H8	109.955	H7	C3	H9	109.955
H8	C3	H9	107.338	H11	C5	H12	116.170
H13	C6	H14	116.170

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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