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	hartrees
Energy at 0K	-269.226453
Energy at 298.15K	-269.235316
HF Energy	-268.711050
Nuclear repulsion energy	228.851021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3133	9.18
2	A'	3268	3065	7.96
3	A'	3243	3042	6.78
4	A'	3233	3032	12.46
5	A'	3113	2920	4.45
6	A'	1782	1671	93.48
7	A'	1588	1489	5.85
8	A'	1571	1473	16.05
9	A'	1504	1410	70.32
10	A'	1495	1402	40.66
11	A'	1292	1211	77.47
12	A'	1260	1182	16.44
13	A'	1190	1116	6.77
14	A'	1172	1099	16.61
15	A'	1052	987	34.39
16	A'	958	898	31.77
17	A'	869	815	0.78
18	A'	788	739	0.34
19	A'	617	579	13.45
20	A'	393	368	4.52
21	A'	250	234	5.51
22	A"	3325	3119	0.58
23	A"	3236	3035	11.58
24	A"	3179	2982	11.91
25	A"	1575	1477	12.47
26	A"	1563	1466	4.64
27	A"	1292	1212	0.15
28	A"	1226	1150	0.43
29	A"	1213	1138	7.03
30	A"	1138	1067	3.23
31	A"	964	904	0.13
32	A"	872	817	7.23
33	A"	638	598	3.17
34	A"	272	255	0.50
35	A"	141	132	0.04
36	A"	67	63	2.49

Atom	x (Å)	y (Å)	z (Å)
O1	-1.497	-0.569	0.000
C2	-0.270	-0.766	0.000
C3	0.304	-2.167	0.000
C4	0.695	0.371	0.000
C5	0.304	1.646	0.750
C6	0.304	1.646	-0.750
H7	-0.510	-2.893	0.000
H8	0.932	-2.321	-0.883
H9	0.932	-2.321	0.883
H10	1.742	0.098	0.000
H11	-0.655	1.627	1.252
H12	1.086	2.176	1.277
H13	-0.655	1.627	-1.252
H14	1.086	2.176	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2428	2.4073	2.3844	2.9515	2.9515	2.5245	3.1218	3.1218	3.3066	2.6645	3.9798	2.6645	3.9798
C2	1.2428		1.5139	1.4908	2.5906	2.5906	2.1400	2.1543	2.1543	2.1892	2.7283	3.4824	2.7283	3.4824
C3	2.4073	1.5139		2.5682	3.8868	3.8868	1.0896	1.0948	1.0948	2.6831	4.1091	4.5947	4.1091	4.5947
C4	2.3844	1.4908	2.5682		1.5306	1.5306	3.4786	2.8431	2.8431	1.0825	2.2286	2.2459	2.2286	2.2459
C5	2.9515	2.5906	3.8868	1.5306		1.5008	4.6718	4.3363	4.0189	2.2430	1.0819	1.0820	2.2199	2.2371
C6	2.9515	2.5906	3.8868	1.5306	1.5008		4.6718	4.0189	4.3363	2.2430	2.2199	2.2371	1.0819	1.0820
H7	2.5245	2.1400	1.0896	3.4786	4.6718	4.6718		1.7844	1.7844	3.7431	4.6923	5.4656	4.6923	5.4656
H8	3.1218	2.1543	1.0948	2.8431	4.3363	4.0189	1.7844		1.7669	2.6994	4.7608	4.9919	4.2710	4.5173
H9	3.1218	2.1543	1.0948	2.8431	4.0189	4.3363	1.7844	1.7669		2.6994	4.2710	4.5173	4.7608	4.9919
H10	3.3066	2.1892	2.6831	1.0825	2.2430	2.2430	3.7431	2.6994	2.6994		3.1068	2.5265	3.1068	2.5265
H11	2.6645	2.7283	4.1091	2.2286	1.0819	2.2199	4.6923	4.7608	4.2710	3.1068		1.8256	2.5036	3.1190
H12	3.9798	3.4824	4.5947	2.2459	1.0820	2.2371	5.4656	4.9919	4.5173	2.5265	1.8256		3.1190	2.5544
H13	2.6645	2.7283	4.1091	2.2286	2.2199	1.0819	4.6923	4.2710	4.7608	3.1068	2.5036	3.1190		1.8256
H14	3.9798	3.4824	4.5947	2.2459	2.2371	1.0820	5.4656	4.5173	4.9919	2.5265	3.1190	2.5544	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.369	O1	C2	C4	121.176
C2	C3	H7	109.487	C2	C3	H8	110.310
C2	C3	H9	110.310	C2	C4	C5	118.051
C2	C4	C6	118.051	C2	C4	H10	115.671
C3	C2	C4	117.455	C4	C5	C6	60.642
C4	C5	H11	116.038	C4	C5	H12	117.527
C4	C6	C5	60.642	C4	C6	H13	116.038
C4	C6	H14	117.527	C5	C4	C6	58.717
C5	C4	H10	117.237	C5	C6	H13	117.612
C5	C6	H14	119.135	C6	C4	H10	117.237
C6	C5	H11	117.612	C6	C5	H12	119.135
H7	C3	H8	109.553	H7	C3	H9	109.553
H8	C3	H9	107.602	H11	C5	H12	115.063
H13	C6	H14	115.063

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)