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	hartrees
Energy at 0K	-269.825264
Energy at 298.15K	-269.833873
HF Energy	-268.864567
Nuclear repulsion energy	228.738331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3158	7.20
2	A'	3189	3089	8.92
3	A'	3163	3064	10.80
4	A'	3157	3058	10.48
5	A'	3037	2942	4.84
6	A'	1754	1700	129.35
7	A'	1501	1454	15.90
8	A'	1460	1414	14.64
9	A'	1431	1386	88.77
10	A'	1377	1334	7.06
11	A'	1224	1185	5.74
12	A'	1202	1164	70.07
13	A'	1107	1072	8.93
14	A'	1054	1021	7.86
15	A'	977	946	36.35
16	A'	925	896	16.72
17	A'	799	774	1.06
18	A'	749	726	0.39
19	A'	588	569	12.79
20	A'	370	358	3.81
21	A'	236	228	4.09
22	A"	3247	3145	0.38
23	A"	3152	3053	13.91
24	A"	3109	3012	10.23
25	A"	1471	1425	7.67
26	A"	1452	1407	2.17
27	A"	1203	1165	0.40
28	A"	1120	1085	1.74
29	A"	1082	1048	1.42
30	A"	1043	1011	1.66
31	A"	883	855	0.98
32	A"	831	805	5.46
33	A"	594	575	1.77
34	A"	257	249	0.66
35	A"	146	142	0.01
36	A"	61	59	1.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.492	-0.560	0.000
C2	-0.282	-0.763	0.000
C3	0.301	-2.168	0.000
C4	0.704	0.371	0.000
C5	0.301	1.641	0.753
C6	0.301	1.641	-0.753
H7	-0.507	-2.913	0.000
H8	0.942	-2.302	-0.890
H9	0.942	-2.302	0.890
H10	1.763	0.098	0.000
H11	-0.670	1.603	1.253
H12	1.095	2.179	1.276
H13	-0.670	1.603	-1.253
H14	1.095	2.179	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2277	2.4088	2.3853	2.9371	2.9371	2.5510	3.1229	3.1229	3.3212	2.6319	3.9781	2.6319	3.9781
C2	1.2277		1.5207	1.5023	2.5858	2.5858	2.1616	2.1580	2.1580	2.2186	2.7059	3.4900	2.7059	3.4900
C3	2.4088	1.5207		2.5702	3.8826	3.8826	1.0994	1.1050	1.1050	2.6965	4.0909	4.5992	4.0909	4.5992
C4	2.3853	1.5023	2.5702		1.5306	1.5306	3.4999	2.8270	2.8270	1.0937	2.2310	2.2475	2.2310	2.2475
C5	2.9371	2.5858	3.8826	1.5306		1.5052	4.6861	4.3194	3.9972	2.2550	1.0929	1.0928	2.2287	2.2441
C6	2.9371	2.5858	3.8826	1.5306	1.5052		4.6861	3.9972	4.3194	2.2550	2.2287	2.2441	1.0929	1.0928
H7	2.5510	2.1616	1.0994	3.4999	4.6861	4.6861		1.8071	1.8071	3.7710	4.6899	5.4885	4.6899	5.4885
H8	3.1229	2.1580	1.1050	2.8270	4.3194	3.9972	1.8071		1.7805	2.6883	4.7375	4.9794	4.2404	4.5000
H9	3.1229	2.1580	1.1050	2.8270	3.9972	4.3194	1.8071	1.7805		2.6883	4.2404	4.5000	4.7375	4.9794
H10	3.3212	2.2186	2.6965	1.0937	2.2550	2.2550	3.7710	2.6883	2.6883		3.1234	2.5306	3.1234	2.5306
H11	2.6319	2.7059	4.0909	2.2310	1.0929	2.2287	4.6899	4.7375	4.2404	3.1234		1.8567	2.5065	3.1376
H12	3.9781	3.4900	4.5992	2.2475	1.0928	2.2441	5.4885	4.9794	4.5000	2.5306	1.8567		3.1376	2.5522
H13	2.6319	2.7059	4.0909	2.2310	2.2287	1.0929	4.6899	4.2404	4.7375	3.1234	2.5065	3.1376		1.8567
H14	3.9781	3.4900	4.5992	2.2475	2.2441	1.0928	5.4885	4.5000	4.9794	2.5306	3.1376	2.5522	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.066	O1	C2	C4	121.463
C2	C3	H7	110.137	C2	C3	H8	109.530
C2	C3	H9	109.530	C2	C4	C5	116.987
C2	C4	C6	116.987	C2	C4	H10	116.561
C3	C2	C4	116.471	C4	C5	C6	60.548
C4	C5	H11	115.496	C4	C5	H12	116.914
C4	C6	C5	60.548	C4	C6	H13	115.496
C4	C6	H14	116.914	C5	C4	C6	58.904
C5	C4	H10	117.505	C5	C6	H13	117.264
C5	C6	H14	118.623	C6	C4	H10	117.505
C6	C5	H11	117.264	C6	C5	H12	118.623
H7	C3	H8	110.121	H7	C3	H9	110.121
H8	C3	H9	107.355	H11	C5	H12	116.306
H13	C6	H14	116.306

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

using model chemistry: QCISD/aug-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/aug-cc-pVDZ

States and conformations

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