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	hartrees
Energy at 0K	-266.870878
Energy at 298.15K	-266.879117
HF Energy	-266.870878
Nuclear repulsion energy	226.010568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3179	3.09
2	A'	3544	3130	0.47
3	A'	3506	3096	0.93
4	A'	3445	3042	2.52
5	A'	3348	2957	1.75
6	A'	1885	1665	24.94
7	A'	1670	1475	6.39
8	A'	1638	1447	7.00
9	A'	1542	1362	11.37
10	A'	1499	1323	39.06
11	A'	1331	1175	1.05
12	A'	1247	1102	91.12
13	A'	1226	1083	15.08
14	A'	1178	1040	9.33
15	A'	1071	945	18.67
16	A'	1023	903	0.10
17	A'	852	752	0.94
18	A'	791	699	0.94
19	A'	586	518	6.75
20	A'	366	323	1.27
21	A'	209	184	1.44
22	A"	3594	3174	0.01
23	A"	3516	3105	0.05
24	A"	3438	3036	4.96
25	A"	1671	1476	6.15
26	A"	1592	1406	1.31
27	A"	1304	1152	0.04
28	A"	1244	1099	1.04
29	A"	1220	1077	1.52
30	A"	1126	995	3.05
31	A"	1033	912	2.88
32	A"	904	798	1.27
33	A"	602	532	0.12
34	A"	246	217	0.01
35	A"	152	134	0.04
36	A"	35	31	0.77

Atom	x (Å)	y (Å)	z (Å)
O1	-1.547	-0.581	0.000
C2	-0.313	-0.774	0.000
C3	0.327	-2.188	0.000
C4	0.698	0.383	0.000
C5	0.327	1.659	0.755
C6	0.327	1.659	-0.755
H7	-0.452	-2.960	0.000
H8	0.961	-2.312	-0.889
H9	0.961	-2.312	0.889
H10	1.751	0.088	0.000
H11	-0.644	1.663	1.258
H12	1.123	2.192	1.280
H13	-0.644	1.663	-1.258
H14	1.123	2.192	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2482	2.4682	2.4424	3.0164	3.0164	2.6181	3.1740	3.1740	3.3652	2.7267	4.0569	2.7267	4.0569
C2	1.2482		1.5521	1.5364	2.6267	2.6267	2.1900	2.1864	2.1864	2.2376	2.7626	3.5357	2.7626	3.5357
C3	2.4682	1.5521		2.5974	3.9203	3.9203	1.0968	1.0991	1.0991	2.6852	4.1661	4.6322	4.1661	4.6322
C4	2.4424	1.5364	2.5974		1.5281	1.5281	3.5348	2.8501	2.8501	1.0942	2.2408	2.2570	2.2408	2.2570
C5	3.0164	2.6267	3.9203	1.5281		1.5090	4.7444	4.3444	4.0237	2.2505	1.0937	1.0930	2.2345	2.2493
C6	3.0164	2.6267	3.9203	1.5281	1.5090		4.7444	4.0237	4.3444	2.2505	2.2345	2.2493	1.0937	1.0930
H7	2.6181	2.1900	1.0968	3.5348	4.7444	4.7444		1.7909	1.7909	3.7613	4.7948	5.5373	4.7948	5.5373
H8	3.1740	2.1864	1.0991	2.8501	4.3444	4.0237	1.7909		1.7785	2.6792	4.7947	5.0022	4.3028	4.5240
H9	3.1740	2.1864	1.0991	2.8501	4.0237	4.3444	1.7909	1.7785		2.6792	4.3028	4.5240	4.7947	5.0022
H10	3.3652	2.2376	2.6852	1.0942	2.2505	2.2505	3.7613	2.6792	2.6792		3.1304	2.5415	3.1304	2.5415
H11	2.7267	2.7626	4.1661	2.2408	1.0937	2.2345	4.7948	4.7947	4.3028	3.1304		1.8447	2.5161	3.1379
H12	4.0569	3.5357	4.6322	2.2570	1.0930	2.2493	5.5373	5.0022	4.5240	2.5415	1.8447		3.1379	2.5609
H13	2.7267	2.7626	4.1661	2.2408	2.2345	1.0937	4.7948	4.3028	4.7947	3.1304	2.5161	3.1379		1.8447
H14	4.0569	3.5357	4.6322	2.2570	2.2493	1.0930	5.5373	4.5240	5.0022	2.5415	3.1379	2.5609	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.258	O1	C2	C4	122.256
C2	C3	H7	110.348	C2	C3	H8	109.932
C2	C3	H9	109.932	C2	C4	C5	117.992
C2	C4	C6	117.992	C2	C4	H10	115.533
C3	C2	C4	114.486	C4	C5	C6	60.413
C4	C5	H11	116.468	C4	C5	H12	117.916
C4	C6	C5	60.413	C4	C6	H13	116.468
C4	C6	H14	117.916	C5	C4	C6	59.175
C5	C4	H10	117.275	C5	C6	H13	117.414
C5	C6	H14	118.763	C6	C4	H10	117.275
C6	C5	H11	117.414	C6	C5	H12	118.763
H7	C3	H8	109.285	H7	C3	H9	109.285
H8	C3	H9	108.015	H11	C5	H12	115.043
H13	C6	H14	115.043

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.190
2	C	0.159
3	C	-0.255
4	C	-0.111
5	C	-0.167
6	C	-0.167
7	H	0.091
8	H	0.090
9	H	0.090
10	H	0.086
11	H	0.097
12	H	0.091
13	H	0.097
14	H	0.091

	x	y	z	Total
	1.754	-0.049	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	4.450	0.166	0.000
y	0.166	4.940	0.000
z	0.000	0.000	3.269

<r²>	172.644
(<r²>)^1/2	13.139

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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