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	hartrees
Energy at 0K	-270.054035
Energy at 298.15K	-270.046521
HF Energy	-268.831988
Nuclear repulsion energy	231.312766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3408	12.79
2	A'	3332	3332	13.95
3	A'	3312	3312	7.94
4	A'	3310	3310	24.24
5	A'	3190	3190	6.04
6	A'	1992	1992	201.26
7	A'	1644	1644	14.06
8	A'	1602	1602	11.49
9	A'	1556	1556	89.62
10	A'	1520	1520	5.09
11	A'	1316	1316	32.00
12	A'	1293	1293	69.04
13	A'	1207	1207	14.54
14	A'	1176	1176	9.86
15	A'	1058	1058	45.72
16	A'	985	985	23.84
17	A'	866	866	0.48
18	A'	803	803	0.14
19	A'	637	637	17.95
20	A'	396	396	4.69
21	A'	256	256	4.96
22	A"	3393	3393	0.29
23	A"	3304	3304	22.16
24	A"	3251	3251	17.01
25	A"	1611	1611	8.38
26	A"	1590	1590	1.48
27	A"	1317	1317	0.13
28	A"	1239	1239	1.11
29	A"	1211	1211	1.90
30	A"	1161	1161	3.64
31	A"	972	972	0.92
32	A"	898	898	5.67
33	A"	655	655	4.82
34	A"	281	281	0.90
35	A"	153	153	0.00
36	A"	69	69	1.98

Atom	x (Å)	y (Å)	z (Å)
O1	-1.464	-0.571	0.000
C2	-0.287	-0.759	0.000
C3	0.298	-2.155	0.000
C4	0.687	0.376	0.000
C5	0.298	1.635	0.742
C6	0.298	1.635	-0.742
H7	-0.499	-2.890	0.000
H8	0.928	-2.296	-0.877
H9	0.928	-2.296	0.877
H10	1.731	0.105	0.000
H11	-0.655	1.617	1.244
H12	1.084	2.160	1.261
H13	-0.655	1.617	-1.244
H14	1.084	2.160	-1.261

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1920	2.3691	2.3500	2.9192	2.9192	2.5113	3.0770	3.0770	3.2654	2.6440	3.9420	2.6440	3.9420
C2	1.1920		1.5132	1.4955	2.5737	2.5737	2.1409	2.1467	2.1467	2.1948	2.7072	3.4626	2.7072	3.4626
C3	2.3691	1.5132		2.5604	3.8615	3.8615	1.0839	1.0892	1.0892	2.6756	4.0843	4.5633	4.0843	4.5633
C4	2.3500	1.4955	2.5604		1.5121	1.5121	3.4740	2.8227	2.8227	1.0785	2.2106	2.2205	2.2106	2.2205
C5	2.9192	2.5737	3.8615	1.5121		1.4842	4.6535	4.2978	3.9834	2.2233	1.0769	1.0781	2.2027	2.2150
C6	2.9192	2.5737	3.8615	1.5121	1.4842		4.6535	3.9834	4.2978	2.2233	2.2027	2.2150	1.0769	1.0781
H7	2.5113	2.1409	1.0839	3.4740	4.6535	4.6535		1.7771	1.7771	3.7333	4.6778	5.4398	4.6778	5.4398
H8	3.0770	2.1467	1.0892	2.8227	4.2978	3.9834	1.7771		1.7540	2.6792	4.7241	4.9450	4.2372	4.4752
H9	3.0770	2.1467	1.0892	2.8227	3.9834	4.2978	1.7771	1.7540		2.6792	4.2372	4.4752	4.7241	4.9450
H10	3.2654	2.1948	2.6756	1.0785	2.2233	2.2233	3.7333	2.6792	2.6792		3.0860	2.4965	3.0860	2.4965
H11	2.6440	2.7072	4.0843	2.2106	1.0769	2.2027	4.6778	4.7241	4.2372	3.0860		1.8211	2.4876	3.0970
H12	3.9420	3.4626	4.5633	2.2205	1.0781	2.2150	5.4398	4.9450	4.4752	2.4965	1.8211		3.0970	2.5227
H13	2.6440	2.7072	4.0843	2.2106	2.2027	1.0769	4.6778	4.2372	4.7241	3.0860	2.4876	3.0970		1.8211
H14	3.9420	3.4626	4.5633	2.2205	2.2150	1.0781	5.4398	4.4752	4.9450	2.4965	3.0970	2.5227	1.8211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.812	O1	C2	C4	121.546
C2	C3	H7	109.944	C2	C3	H8	110.083
C2	C3	H9	110.083	C2	C4	C5	117.684
C2	C4	C6	117.684	C2	C4	H10	116.066
C3	C2	C4	116.642	C4	C5	C6	60.608
C4	C5	H11	116.255	C4	C5	H12	117.041
C4	C6	C5	60.608	C4	C6	H13	116.255
C4	C6	H14	117.041	C5	C4	C6	58.785
C5	C4	H10	117.256	C5	C6	H13	117.765
C5	C6	H14	118.793	C6	C4	H10	117.256
C6	C5	H11	117.765	C6	C5	H12	118.793
H7	C3	H8	109.720	H7	C3	H9	109.720
H8	C3	H9	107.251	H11	C5	H12	115.351
H13	C6	H14	115.351

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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