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	hartrees
Energy at 0K	-270.340879
Energy at 298.15K	-270.349523
HF Energy	-270.340879
Nuclear repulsion energy	231.308586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3127	3.05
2	A'	3189	3062	7.52
3	A'	3175	3048	9.08
4	A'	3156	3030	9.38
5	A'	3051	2930	1.98
6	A'	1801	1729	152.04
7	A'	1495	1435	14.79
8	A'	1462	1404	15.83
9	A'	1422	1365	119.84
10	A'	1377	1322	18.21
11	A'	1237	1188	3.04
12	A'	1201	1153	86.95
13	A'	1117	1073	16.19
14	A'	1061	1019	11.08
15	A'	975	936	55.10
16	A'	941	903	11.73
17	A'	813	781	2.84
18	A'	759	729	0.31
19	A'	600	576	10.01
20	A'	378	363	4.21
21	A'	239	229	4.59
22	A"	3244	3114	0.40
23	A"	3154	3029	12.71
24	A"	3118	2994	5.90
25	A"	1472	1414	11.78
26	A"	1453	1395	5.98
27	A"	1214	1165	0.33
28	A"	1126	1081	2.21
29	A"	1097	1053	2.79
30	A"	1052	1010	4.97
31	A"	890	854	0.36
32	A"	847	813	6.11
33	A"	606	582	1.48
34	A"	256	245	0.33
35	A"	138	132	0.03
36	A"	65	62	2.15

Atom	x (Å)	y (Å)	z (Å)
O1	-1.478	-0.559	0.000
C2	-0.282	-0.755	0.000
C3	0.300	-2.142	0.000
C4	0.692	0.367	0.000
C5	0.300	1.626	0.740
C6	0.300	1.626	-0.740
H7	-0.496	-2.885	0.000
H8	0.937	-2.281	-0.879
H9	0.937	-2.281	0.879
H10	1.741	0.096	0.000
H11	-0.662	1.592	1.236
H12	1.087	2.152	1.264
H13	-0.662	1.592	-1.236
H14	1.087	2.152	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2115	2.3807	2.3596	2.9123	2.9123	2.5245	3.0931	3.0931	3.2854	2.6119	3.9407	2.6119	3.9407
C2	1.2115		1.5049	1.4860	2.5599	2.5599	2.1408	2.1418	2.1418	2.1952	2.6797	3.4531	2.6797	3.4531
C3	2.3807	1.5049		2.5399	3.8402	3.8402	1.0884	1.0941	1.0941	2.6622	4.0499	4.5455	4.0499	4.5455
C4	2.3596	1.4860	2.5399		1.5120	1.5120	3.4621	2.8005	2.8005	1.0837	2.2055	2.2229	2.2055	2.2229
C5	2.9123	2.5599	3.8402	1.5120		1.4797	4.6396	4.2764	3.9606	2.2287	1.0830	1.0826	2.1980	2.2167
C6	2.9123	2.5599	3.8402	1.5120	1.4797		4.6396	3.9606	4.2764	2.2287	2.1980	2.2167	1.0830	1.0826
H7	2.5245	2.1408	1.0884	3.4621	4.6396	4.6396		1.7860	1.7860	3.7269	4.6475	5.4292	4.6475	5.4292
H8	3.0931	2.1418	1.0941	2.8005	4.2764	3.9606	1.7860		1.7576	2.6585	4.6936	4.9262	4.2053	4.4522
H9	3.0931	2.1418	1.0941	2.8005	3.9606	4.2764	1.7860	1.7576		2.6585	4.2053	4.4522	4.6936	4.9262
H10	3.2854	2.1952	2.6622	1.0837	2.2287	2.2287	3.7269	2.6585	2.6585		3.0896	2.5012	3.0896	2.5012
H11	2.6119	2.6797	4.0499	2.2055	1.0830	2.1980	4.6475	4.6936	4.2053	3.0896		1.8369	2.4723	3.1027
H12	3.9407	3.4531	4.5455	2.2229	1.0826	2.2167	5.4292	4.9262	4.4522	2.5012	1.8369		3.1027	2.5288
H13	2.6119	2.6797	4.0499	2.2055	2.1980	1.0830	4.6475	4.2053	4.6936	3.0896	2.4723	3.1027		1.8369
H14	3.9407	3.4531	4.5455	2.2229	2.2167	1.0826	5.4292	4.4522	4.9262	2.5012	3.1027	2.5288	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.053	O1	C2	C4	121.696
C2	C3	H7	110.243	C2	C3	H8	109.990
C2	C3	H9	109.990	C2	C4	C5	117.269
C2	C4	C6	117.269	C2	C4	H10	116.488
C3	C2	C4	116.250	C4	C5	C6	60.705
C4	C5	H11	115.409	C4	C5	H12	116.940
C4	C6	C5	60.705	C4	C6	H13	115.409
C4	C6	H14	116.940	C5	C4	C6	58.591
C5	C4	H10	117.376	C5	C6	H13	117.278
C5	C6	H14	118.983	C6	C4	H10	117.376
C6	C5	H11	117.278	C6	C5	H12	118.983
H7	C3	H8	109.841	H7	C3	H9	109.841
H8	C3	H9	106.878	H11	C5	H12	116.037
H13	C6	H14	116.037

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

using model chemistry: HSEh1PBE/TZVP

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	-0.296
2	C	0.198
3	C	-0.433
4	C	-0.104
5	C	-0.328
6	C	-0.328
7	H	0.157
8	H	0.142
9	H	0.142
10	H	0.180
11	H	0.178
12	H	0.157
13	H	0.178
14	H	0.157

	x	y	z	Total
	2.972	0.012	0.000	2.972
CHELPG
AIM
ESP

	x	y	z
x	8.523	0.145	0.000
y	0.145	10.247	0.000
z	0.000	0.000	7.471

<r²>	167.069
(<r²>)^1/2	12.926

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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