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	hartrees
Energy at 0K	-268.939930
Energy at 298.15K	-268.948880
HF Energy	-268.939930
Nuclear repulsion energy	231.925468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3063	11.33
2	A'	3313	3003	11.74
3	A'	3284	2977	12.58
4	A'	3279	2972	20.12
5	A'	3166	2869	5.89
6	A'	1960	1777	212.58
7	A'	1629	1477	11.59
8	A'	1582	1434	13.82
9	A'	1545	1401	88.64
10	A'	1510	1369	5.95
11	A'	1308	1185	44.42
12	A'	1283	1163	55.11
13	A'	1202	1090	13.17
14	A'	1172	1062	8.82
15	A'	1050	952	50.79
16	A'	972	881	27.35
17	A'	865	784	0.69
18	A'	796	721	0.34
19	A'	638	578	17.30
20	A'	396	359	4.83
21	A'	253	230	4.94
22	A"	3364	3049	0.22
23	A"	3278	2972	20.80
24	A"	3219	2917	16.30
25	A"	1596	1446	8.47
26	A"	1583	1435	2.67
27	A"	1312	1189	0.32
28	A"	1237	1121	0.53
29	A"	1215	1101	2.96
30	A"	1158	1050	2.59
31	A"	965	874	0.89
32	A"	893	810	7.77
33	A"	655	594	3.84
34	A"	279	253	0.89
35	A"	152	138	0.02
36	A"	62	56	2.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.463	-0.577	0.000
C2	-0.287	-0.758	0.000
C3	0.299	-2.146	0.000
C4	0.682	0.375	0.000
C5	0.299	1.632	0.740
C6	0.299	1.632	-0.740
H7	-0.490	-2.881	0.000
H8	0.928	-2.279	-0.874
H9	0.928	-2.279	0.874
H10	1.719	0.103	0.000
H11	-0.649	1.619	1.238
H12	1.084	2.151	1.255
H13	-0.649	1.619	-1.238
H14	1.084	2.151	-1.255

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1896	2.3592	2.3472	2.9216	2.9216	2.5010	3.0619	3.0619	3.2543	2.6493	3.9378	2.6493	3.9378
C2	1.1896		1.5070	1.4911	2.5695	2.5695	2.1333	2.1341	2.1341	2.1832	2.7040	3.4518	2.7040	3.4518
C3	2.3592	1.5070		2.5502	3.8497	3.8497	1.0789	1.0845	1.0845	2.6594	4.0750	4.5444	4.0750	4.5444
C4	2.3472	1.4911	2.5502		1.5075	1.5075	3.4613	2.8054	2.8054	1.0726	2.2023	2.2109	2.2023	2.2109
C5	2.9216	2.5695	3.8497	1.5075		1.4791	4.6413	4.2772	3.9636	2.2141	1.0715	1.0725	2.1932	2.2051
C6	2.9216	2.5695	3.8497	1.5075	1.4791		4.6413	3.9636	4.2772	2.2141	2.1932	2.2051	1.0715	1.0725
H7	2.5010	2.1333	1.0789	3.4613	4.6413	4.6413		1.7710	1.7710	3.7129	4.6702	5.4199	4.6702	5.4199
H8	3.0619	2.1341	1.0845	2.8054	4.2772	3.9636	1.7710		1.7474	2.6575	4.7053	4.9172	4.2206	4.4489
H9	3.0619	2.1341	1.0845	2.8054	3.9636	4.2772	1.7710	1.7474		2.6575	4.2206	4.4489	4.7053	4.9172
H10	3.2543	2.1832	2.6594	1.0726	2.2141	2.2141	3.7129	2.6575	2.6575		3.0726	2.4846	3.0726	2.4846
H11	2.6493	2.7040	4.0750	2.2023	1.0715	2.1932	4.6702	4.7053	4.2206	3.0726		1.8130	2.4757	3.0823
H12	3.9378	3.4518	4.5444	2.2109	1.0725	2.2051	5.4199	4.9172	4.4489	2.4846	1.8130		3.0823	2.5098
H13	2.6493	2.7040	4.0750	2.2023	2.1932	1.0715	4.6702	4.2206	4.7053	3.0726	2.4757	3.0823		1.8130
H14	3.9378	3.4518	4.5444	2.2109	2.2051	1.0725	5.4199	4.4489	4.9172	2.4846	3.0823	2.5098	1.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.622	O1	C2	C4	121.825
C2	C3	H7	110.074	C2	C3	H8	109.797
C2	C3	H9	109.797	C2	C4	C5	117.940
C2	C4	C6	117.940	C2	C4	H10	115.805
C3	C2	C4	116.553	C4	C5	C6	60.621
C4	C5	H11	116.265	C4	C5	H12	116.948
C4	C6	C5	60.621	C4	C6	H13	116.265
C4	C6	H14	116.948	C5	C4	C6	58.758
C5	C4	H10	117.224	C5	C6	H13	117.715
C5	C6	H14	118.720	C6	C4	H10	117.224
C6	C5	H11	117.715	C6	C5	H12	118.720
H7	C3	H8	109.895	H7	C3	H9	109.895
H8	C3	H9	107.340	H11	C5	H12	115.474
H13	C6	H14	115.474

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

using model chemistry: HF/Def2TZVPP

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	-0.453
2	C	0.320
3	C	-0.197
4	C	-0.028
5	C	-0.102
6	C	-0.102
7	H	0.103
8	H	0.071
9	H	0.071
10	H	0.056
11	H	0.076
12	H	0.055
13	H	0.076
14	H	0.055

	x	y	z	Total
	3.081	-0.018	0.000	3.081
CHELPG
AIM
ESP

	x	y	z
x	8.033	0.059	0.000
y	0.059	9.494	0.000
z	0.000	0.000	7.294

<r²>	167.408
(<r²>)^1/2	12.939

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

using model chemistry: HF/Def2TZVPP

States and conformations

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