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	hartrees
Energy at 0K	-270.250033
Energy at 298.15K	-270.258681
HF Energy	-270.250033
Nuclear repulsion energy	230.863225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3118	5.03
2	A'	3205	3048	10.37
3	A'	3199	3043	7.88
4	A'	3180	3024	9.61
5	A'	3069	2919	2.38
6	A'	1831	1742	124.89
7	A'	1521	1446	13.79
8	A'	1491	1418	13.14
9	A'	1442	1371	117.66
10	A'	1400	1332	11.76
11	A'	1251	1190	2.60
12	A'	1214	1155	89.45
13	A'	1125	1070	16.95
14	A'	1074	1022	11.58
15	A'	989	941	48.83
16	A'	953	906	8.33
17	A'	817	777	2.56
18	A'	767	730	0.12
19	A'	598	569	10.67
20	A'	376	357	4.29
21	A'	241	230	4.60
22	A"	3266	3106	0.49
23	A"	3178	3023	13.23
24	A"	3138	2984	7.01
25	A"	1501	1427	10.94
26	A"	1473	1401	4.13
27	A"	1225	1165	0.13
28	A"	1139	1083	2.09
29	A"	1102	1048	1.80
30	A"	1064	1011	6.70
31	A"	903	859	0.33
32	A"	853	811	4.62
33	A"	609	579	1.43
34	A"	258	245	0.31
35	A"	145	138	0.12
36	A"	71	68	2.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.476	-0.550	0.000
C2	-0.277	-0.755	0.000
C3	0.296	-2.151	0.000
C4	0.701	0.368	0.000
C5	0.296	1.626	0.741
C6	0.296	1.626	-0.741
H7	-0.509	-2.887	0.000
H8	0.933	-2.299	-0.881
H9	0.933	-2.299	0.881
H10	1.754	0.101	0.000
H11	-0.667	1.582	1.241
H12	1.079	2.163	1.269
H13	-0.667	1.582	-1.241
H14	1.079	2.163	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2167	2.3888	2.3627	2.9027	2.9027	2.5294	3.1051	3.1051	3.2954	2.5961	3.9367	2.5961	3.9367
C2	1.2167		1.5090	1.4891	2.5587	2.5587	2.1444	2.1505	2.1505	2.2042	2.6746	3.4588	2.6746	3.4588
C3	2.3888	1.5090		2.5510	3.8487	3.8487	1.0912	1.0969	1.0969	2.6823	4.0498	4.5640	4.0498	4.5640
C4	2.3627	1.4891	2.5510		1.5149	1.5149	3.4724	2.8183	2.8183	1.0867	2.2098	2.2304	2.2098	2.2304
C5	2.9027	2.5587	3.8487	1.5149		1.4824	4.6436	4.2943	3.9787	2.2360	1.0859	1.0858	2.2041	2.2228
C6	2.9027	2.5587	3.8487	1.5149	1.4824		4.6436	3.9787	4.2943	2.2360	2.2041	2.2228	1.0859	1.0858
H7	2.5294	2.1444	1.0912	3.4724	4.6436	4.6436		1.7892	1.7892	3.7481	4.6406	5.4435	4.6406	5.4435
H8	3.1051	2.1505	1.0969	2.8183	4.2943	3.9787	1.7892		1.7615	2.6849	4.7035	4.9549	4.2133	4.4812
H9	3.1051	2.1505	1.0969	2.8183	3.9787	4.2943	1.7892	1.7615		2.6849	4.2133	4.4812	4.7035	4.9549
H10	3.2954	2.2042	2.6823	1.0867	2.2360	2.2360	3.7481	2.6849	2.6849		3.0974	2.5136	3.0974	2.5136
H11	2.5961	2.6746	4.0498	2.2098	1.0859	2.2041	4.6406	4.7035	4.2133	3.0974		1.8398	2.4816	3.1117
H12	3.9367	3.4588	4.5640	2.2304	1.0858	2.2228	5.4435	4.9549	4.4812	2.5136	1.8398		3.1117	2.5377
H13	2.5961	2.6746	4.0498	2.2098	2.2041	1.0859	4.6406	4.2133	4.7035	3.0974	2.4816	3.1117		1.8398
H14	3.9367	3.4588	4.5640	2.2304	2.2228	1.0858	5.4435	4.4812	4.9549	2.5136	3.1117	2.5377	1.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.053	O1	C2	C4	121.333
C2	C3	H7	110.081	C2	C3	H8	110.223
C2	C3	H9	110.223	C2	C4	C5	116.807
C2	C4	C6	116.807	C2	C4	H10	116.815
C3	C2	C4	116.614	C4	C5	C6	60.708
C4	C5	H11	115.356	C4	C5	H12	117.144
C4	C6	C5	60.708	C4	C6	H13	115.356
C4	C6	H14	117.144	C5	C4	C6	58.585
C5	C4	H10	117.566	C5	C6	H13	117.392
C5	C6	H14	119.076	C6	C4	H10	117.566
C6	C5	H11	117.392	C6	C5	H12	119.076
H7	C3	H8	109.717	H7	C3	H9	109.717
H8	C3	H9	106.825	H11	C5	H12	115.815
H13	C6	H14	115.815

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	O	-0.467
2	C	0.475
3	C	-0.615
4	C	-0.256
5	C	-0.350
6	C	-0.350
7	H	0.206
8	H	0.196
9	H	0.196
10	H	0.175
11	H	0.210
12	H	0.186
13	H	0.210
14	H	0.186

	x	y	z	Total
	2.774	0.006	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	7.618	0.207	0.000
y	0.207	9.021	0.000
z	0.000	0.000	6.433

<r²>	167.040
(<r²>)^1/2	12.924

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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