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	hartrees
Energy at 0K	-268.710661
Energy at 298.15K	-268.719251
HF Energy	-268.710661
Nuclear repulsion energy	228.712647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3178	2.47
2	A'	3156	3127	4.43
3	A'	3103	3075	9.80
4	A'	3098	3069	7.50
5	A'	2980	2953	1.38
6	A'	1670	1655	51.89
7	A'	1473	1459	11.45
8	A'	1451	1437	12.37
9	A'	1374	1362	35.15
10	A'	1353	1341	98.67
11	A'	1176	1166	45.58
12	A'	1161	1151	53.63
13	A'	1094	1084	17.28
14	A'	1044	1034	17.18
15	A'	949	940	45.20
16	A'	876	868	21.42
17	A'	798	790	4.98
18	A'	750	743	0.19
19	A'	572	567	3.69
20	A'	376	373	5.83
21	A'	253	250	4.70
22	A"	3190	3161	0.41
23	A"	3097	3069	9.37
24	A"	3041	3013	5.28
25	A"	1495	1481	13.88
26	A"	1435	1422	10.51
27	A"	1194	1183	0.00
28	A"	1105	1095	4.58
29	A"	1089	1079	1.05
30	A"	1050	1041	10.91
31	A"	864	856	3.94
32	A"	789	782	2.53
33	A"	623	617	0.11
34	A"	261	258	0.03
35	A"	142	140	0.54
36	A"	77	76	2.50

Atom	x (Å)	y (Å)	z (Å)
O1	-1.340	-0.838	0.000
C2	-0.091	-0.792	0.000
C3	0.788	-2.039	0.000
C4	0.639	0.510	0.000
C5	-0.091	1.646	0.755
C6	-0.091	1.646	-0.755
H7	0.155	-2.939	0.000
H8	1.442	-2.038	-0.892
H9	1.442	-2.038	0.892
H10	1.729	0.488	0.000
H11	-1.017	1.329	1.241
H12	0.529	2.374	1.281
H13	-1.017	1.329	-1.241
H14	0.529	2.374	-1.281

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2506	2.4438	2.3948	2.8816	2.8816	2.5785	3.1589	3.1589	3.3434	2.5186	3.9317	2.5186	3.9317
C2	1.2506		1.5251	1.4930	2.5526	2.5526	2.1602	2.1672	2.1672	2.2248	2.6269	3.4719	2.6269	3.4719
C3	2.4438	1.5251		2.5536	3.8627	3.8627	1.0999	1.1062	1.1062	2.6964	4.0180	4.6027	4.0180	4.6027
C4	2.3948	1.4930	2.5536		1.5465	1.5465	3.4826	2.8169	2.8169	1.0902	2.2253	2.2644	2.2253	2.2644
C5	2.8816	2.5526	3.8627	1.5465		1.5109	4.6527	4.3166	3.9922	2.2848	1.0928	1.0915	2.2236	2.2501
C6	2.8816	2.5526	3.8627	1.5465	1.5109		4.6527	3.9922	4.3166	2.2848	2.2236	2.2501	1.0928	1.0915
H7	2.5785	2.1602	1.0999	3.4826	4.6527	4.6527		1.8065	1.8065	3.7706	4.5967	5.4779	4.5967	5.4779
H8	3.1589	2.1672	1.1062	2.8169	4.3166	3.9922	1.8065		1.7840	2.6941	4.6836	5.0023	4.1843	4.5223
H9	3.1589	2.1672	1.1062	2.8169	3.9922	4.3166	1.8065	1.7840		2.6941	4.1843	4.5223	4.6836	5.0023
H10	3.3434	2.2248	2.6964	1.0902	2.2848	2.2848	3.7706	2.6941	2.6941		3.1283	2.5762	3.1283	2.5762
H11	2.5186	2.6269	4.0180	2.2253	1.0928	2.2236	4.5967	4.6836	4.1843	3.1283		1.8668	2.4822	3.1377
H12	3.9317	3.4719	4.6027	2.2644	1.0915	2.2501	5.4779	5.0023	4.5223	2.5762	1.8668		3.1377	2.5624
H13	2.5186	2.6269	4.0180	2.2253	2.2236	1.0928	4.5967	4.1843	4.6836	3.1283	2.4822	3.1377		1.8668
H14	3.9317	3.4719	4.6027	2.2644	2.2501	1.0915	5.4779	4.5223	5.0023	2.5762	3.1377	2.5624	1.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.086	O1	C2	C4	121.335
C2	C3	H7	109.697	C2	C3	H8	109.875
C2	C3	H9	109.875	C2	C4	C5	114.229
C2	C4	C6	114.229	C2	C4	H10	118.072
C3	C2	C4	115.579	C4	C5	C6	60.759
C4	C5	H11	113.839	C4	C5	H12	117.221
C4	C6	C5	60.759	C4	C6	H13	113.839
C4	C6	H14	117.221	C5	C4	C6	58.483
C5	C4	H10	119.100	C5	C6	H13	116.386
C5	C6	H14	118.792	C6	C4	H10	119.100
C6	C5	H11	116.386	C6	C5	H12	118.792
H7	C3	H8	109.941	H7	C3	H9	109.941
H8	C3	H9	107.482	H11	C5	H12	117.436
H13	C6	H14	117.436

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.433
2	C	0.446
3	C	-0.671
4	C	-0.411
5	C	-0.374
6	C	-0.374
7	H	0.234
8	H	0.229
9	H	0.229
10	H	0.204
11	H	0.240
12	H	0.220
13	H	0.240
14	H	0.220

	x	y	z	Total
	2.498	0.521	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	7.298	-0.205	0.000
y	-0.205	8.979	0.000
z	0.000	0.000	6.084

<r²>	168.376
(<r²>)^1/2	12.976

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

using model chemistry: PBEPBE/3-21G

States and conformations

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