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	hartrees
Energy at 0K	-269.722021
Energy at 298.15K	-269.730704
HF Energy	-268.852207
Nuclear repulsion energy	229.554096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3149	2.21
2	A'	3227	3073	6.40
3	A'	3220	3067	6.81
4	A'	3190	3039	6.20
5	A'	3083	2936	3.23
6	A'	1775	1691	79.75
7	A'	1499	1428	18.02
8	A'	1461	1392	12.83
9	A'	1428	1360	110.32
10	A'	1371	1306	8.84
11	A'	1236	1177	1.11
12	A'	1202	1144	78.19
13	A'	1109	1056	10.82
14	A'	1059	1009	8.94
15	A'	980	934	41.45
16	A'	944	899	7.53
17	A'	810	771	2.10
18	A'	761	725	0.42
19	A'	592	564	11.43
20	A'	374	356	3.79
21	A'	244	232	3.56
22	A"	3294	3137	0.49
23	A"	3187	3035	7.88
24	A"	3176	3025	5.78
25	A"	1475	1405	9.28
26	A"	1445	1376	3.51
27	A"	1208	1151	0.25
28	A"	1123	1070	2.20
29	A"	1082	1031	1.44
30	A"	1045	995	3.36
31	A"	891	848	0.50
32	A"	842	802	4.74
33	A"	601	572	0.88
34	A"	264	251	0.23
35	A"	155	148	0.11
36	A"	72	68	1.57

Atom	x (Å)	y (Å)	z (Å)
O1	-1.486	-0.541	0.000
C2	-0.279	-0.758	0.000
C3	0.297	-2.161	0.000
C4	0.711	0.365	0.000
C5	0.297	1.629	0.749
C6	0.297	1.629	-0.749
H7	-0.514	-2.902	0.000
H8	0.936	-2.301	-0.889
H9	0.936	-2.301	0.889
H10	1.773	0.102	0.000
H11	-0.675	1.574	1.246
H12	1.085	2.177	1.273
H13	-0.675	1.574	-1.246
H14	1.085	2.177	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2267	2.4092	2.3771	2.9070	2.9070	2.5538	3.1236	3.1236	3.3221	2.5853	3.9518	2.5853	3.9518
C2	1.2267		1.5161	1.4975	2.5676	2.5676	2.1567	2.1555	2.1555	2.2249	2.6739	3.4779	2.6739	3.4779
C3	2.4092	1.5161		2.5592	3.8630	3.8630	1.0989	1.1036	1.1036	2.7010	4.0554	4.5886	4.0554	4.5886
C4	2.3771	1.4975	2.5592		1.5268	1.5268	3.4892	2.8189	2.8189	1.0937	2.2221	2.2457	2.2221	2.2457
C5	2.9070	2.5676	3.8630	1.5268		1.4980	4.6638	4.3052	3.9840	2.2523	1.0934	1.0929	2.2201	2.2377
C6	2.9070	2.5676	3.8630	1.5268	1.4980		4.6638	3.9840	4.3052	2.2523	2.2201	2.2377	1.0934	1.0929
H7	2.5538	2.1567	1.0989	3.4892	4.6638	4.6638		1.8039	1.8039	3.7752	4.6493	5.4748	4.6493	5.4748
H8	3.1236	2.1555	1.1036	2.8189	4.3052	3.9840	1.8039		1.7773	2.6947	4.7084	4.9744	4.2119	4.4968
H9	3.1236	2.1555	1.1036	2.8189	3.9840	4.3052	1.8039	1.7773		2.6947	4.2119	4.4968	4.7084	4.9744
H10	3.3221	2.2249	2.7010	1.0937	2.2523	2.2523	3.7752	2.6947	2.6947		3.1169	2.5301	3.1169	2.5301
H11	2.5853	2.6739	4.0554	2.2221	1.0934	2.2201	4.6493	4.7084	4.2119	3.1169		1.8603	2.4922	3.1311
H12	3.9518	3.4779	4.5886	2.2457	1.0929	2.2377	5.4748	4.9744	4.4968	2.5301	1.8603		3.1311	2.5452
H13	2.5853	2.6739	4.0554	2.2221	2.2201	1.0934	4.6493	4.2119	4.7084	3.1169	2.4922	3.1311		1.8603
H14	3.9518	3.4779	4.5886	2.2457	2.2377	1.0929	5.4748	4.4968	4.9744	2.5301	3.1311	2.5452	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.547	O1	C2	C4	121.201
C2	C3	H7	110.108	C2	C3	H8	109.735
C2	C3	H9	109.735	C2	C4	C5	116.201
C2	C4	C6	116.201	C2	C4	H10	117.483
C3	C2	C4	116.252	C4	C5	C6	60.622
C4	C5	H11	115.006	C4	C5	H12	117.044
C4	C6	C5	60.622	C4	C6	H13	115.006
C4	C6	H14	117.044	C5	C4	C6	58.755
C5	C4	H10	117.564	C5	C6	H13	117.043
C5	C6	H14	118.625	C6	C4	H10	117.564
C6	C5	H11	117.043	C6	C5	H12	118.625
H7	C3	H8	109.977	H7	C3	H9	109.977
H8	C3	H9	107.263	H11	C5	H12	116.621
H13	C6	H14	116.621

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

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