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	hartrees
Energy at 0K	-267.945090
Energy at 298.15K	-267.953786
HF Energy	-267.321684
Nuclear repulsion energy	228.100538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3126	5.38
2	A'	3199	3074	4.04
3	A'	3154	3031	5.86
4	A'	3131	3009	11.15
5	A'	3028	2910	3.13
6	A'	1692	1626	38.54
7	A'	1543	1483	8.26
8	A'	1528	1469	10.28
9	A'	1448	1391	19.94
10	A'	1407	1353	63.88
11	A'	1206	1159	100.87
12	A'	1186	1139	2.62
13	A'	1131	1087	8.33
14	A'	1114	1071	6.37
15	A'	983	945	41.40
16	A'	871	837	17.06
17	A'	829	797	2.84
18	A'	752	723	0.18
19	A'	582	559	7.42
20	A'	380	365	4.84
21	A'	252	242	4.70
22	A"	3237	3111	0.35
23	A"	3150	3027	9.44
24	A"	3086	2966	8.97
25	A"	1557	1497	10.59
26	A"	1513	1454	5.12
27	A"	1242	1194	0.01
28	A"	1173	1127	2.63
29	A"	1164	1119	3.87
30	A"	1104	1061	4.51
31	A"	923	887	1.22
32	A"	808	776	4.86
33	A"	635	611	1.23
34	A"	269	259	0.17
35	A"	153	147	0.13
36	A"	63	61	1.90

Atom	x (Å)	y (Å)	z (Å)
O1	-1.337	-0.852	0.000
C2	-0.089	-0.798	0.000
C3	0.792	-2.052	0.000
C4	0.630	0.519	0.000
C5	-0.089	1.656	0.761
C6	-0.089	1.656	-0.761
H7	0.150	-2.941	0.000
H8	1.438	-2.057	-0.891
H9	1.438	-2.057	0.891
H10	1.715	0.492	0.000
H11	-1.014	1.366	1.252
H12	0.527	2.384	1.280
H13	-1.014	1.366	-1.252
H14	0.527	2.384	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2491	2.4437	2.3980	2.9029	2.9029	2.5637	3.1532	3.1532	3.3355	2.5670	3.9484	2.5670	3.9484
C2	1.2491		1.5322	1.5011	2.5694	2.5694	2.1554	2.1698	2.1698	2.2187	2.6656	3.4854	2.6656	3.4854
C3	2.4437	1.5322		2.5763	3.8862	3.8862	1.0961	1.1005	1.1005	2.7067	4.0631	4.6247	4.0631	4.6247
C4	2.3980	1.5011	2.5763		1.5451	1.5451	3.4929	2.8428	2.8428	1.0858	2.2331	2.2644	2.2331	2.2644
C5	2.9029	2.5694	3.8862	1.5451		1.5214	4.6650	4.3407	4.0162	2.2779	1.0869	1.0865	2.2338	2.2531
C6	2.9029	2.5694	3.8862	1.5451	1.5214		4.6650	4.0162	4.3407	2.2779	2.2338	2.2531	1.0869	1.0865
H7	2.5637	2.1554	1.0961	3.4929	4.6650	4.6650		1.7980	1.7980	3.7728	4.6330	5.4893	4.6330	5.4893
H8	3.1532	2.1698	1.1005	2.8428	4.3407	4.0162	1.7980		1.7826	2.7146	4.7239	5.0264	4.2253	4.5497
H9	3.1532	2.1698	1.1005	2.8428	4.0162	4.3407	1.7980	1.7826		2.7146	4.2253	4.5497	4.7239	5.0264
H10	3.3355	2.2187	2.7067	1.0858	2.2779	2.2779	3.7728	2.7146	2.7146		3.1275	2.5748	3.1275	2.5748
H11	2.5670	2.6656	4.0631	2.2331	1.0869	2.2338	4.6330	4.7239	4.2253	3.1275		1.8481	2.5032	3.1345
H12	3.9484	3.4854	4.6247	2.2644	1.0865	2.2531	5.4893	5.0264	4.5497	2.5748	1.8481		3.1345	2.5607
H13	2.5670	2.6656	4.0631	2.2331	2.2338	1.0869	4.6330	4.2253	4.7239	3.1275	2.5032	3.1345		1.8481
H14	3.9484	3.4854	4.6247	2.2644	2.2531	1.0865	5.4893	4.5497	5.0264	2.5748	3.1345	2.5607	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.630	O1	C2	C4	121.097
C2	C3	H7	109.056	C2	C3	H8	109.922
C2	C3	H9	109.922	C2	C4	C5	115.007
C2	C4	C6	115.007	C2	C4	H10	117.203
C3	C2	C4	116.273	C4	C5	C6	60.507
C4	C5	H11	114.968	C4	C5	H12	117.675
C4	C6	C5	60.507	C4	C6	H13	114.968
C4	C6	H14	117.675	C5	C4	C6	58.986
C5	C4	H10	118.912	C5	C6	H13	116.848
C5	C6	H14	118.574	C6	C4	H10	118.912
C6	C5	H11	116.848	C6	C5	H12	118.574
H7	C3	H8	109.879	H7	C3	H9	109.879
H8	C3	H9	108.174	H11	C5	H12	116.489
H13	C6	H14	116.489

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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