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	hartrees
Energy at 0K	-270.567638
Energy at 298.15K	-270.576202
HF Energy	-270.567638
Nuclear repulsion energy	229.475257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3123	5.82
2	A'	3173	3055	10.62
3	A'	3159	3041	10.22
4	A'	3145	3028	11.18
5	A'	3036	2923	4.10
6	A'	1767	1701	160.31
7	A'	1499	1443	11.67
8	A'	1469	1414	15.39
9	A'	1417	1364	105.57
10	A'	1384	1333	13.88
11	A'	1224	1178	16.10
12	A'	1193	1148	81.38
13	A'	1111	1070	16.35
14	A'	1061	1022	10.73
15	A'	968	932	52.19
16	A'	915	881	25.82
17	A'	812	781	2.32
18	A'	749	721	0.37
19	A'	591	569	8.97
20	A'	374	360	4.18
21	A'	236	228	4.57
22	A"	3231	3110	0.49
23	A"	3144	3026	15.28
24	A"	3096	2981	8.85
25	A"	1480	1425	11.21
26	A"	1461	1407	3.40
27	A"	1211	1166	0.36
28	A"	1124	1082	2.26
29	A"	1094	1053	2.87
30	A"	1050	1011	4.19
31	A"	873	841	0.22
32	A"	825	794	5.52
33	A"	602	579	1.73
34	A"	254	244	0.39
35	A"	125	121	0.01
36	A"	69	66	2.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.572	0.000
C2	-0.281	-0.763	0.000
C3	0.303	-2.162	0.000
C4	0.692	0.371	0.000
C5	0.303	1.645	0.745
C6	0.303	1.645	-0.745
H7	-0.498	-2.902	0.000
H8	0.940	-2.305	-0.881
H9	0.940	-2.305	0.881
H10	1.743	0.098	0.000
H11	-0.659	1.620	1.246
H12	1.097	2.166	1.272
H13	-0.659	1.620	-1.246
H14	1.097	2.166	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2238	2.3961	2.3770	2.9475	2.9475	2.5325	3.1122	3.1122	3.3022	2.6553	3.9760	2.6553	3.9760
C2	1.2238		1.5160	1.4940	2.5873	2.5873	2.1505	2.1557	2.1557	2.2000	2.7156	3.4778	2.7156	3.4778
C3	2.3961	1.5160		2.5622	3.8788	3.8788	1.0910	1.0969	1.0969	2.6798	4.0965	4.5800	4.0965	4.5800
C4	2.3770	1.4940	2.5622		1.5262	1.5262	3.4827	2.8282	2.8282	1.0863	2.2224	2.2371	2.2224	2.2371
C5	2.9475	2.5873	3.8788	1.5262		1.4904	4.6770	4.3188	4.0032	2.2407	1.0855	1.0856	2.2121	2.2295
C6	2.9475	2.5873	3.8788	1.5262	1.4904		4.6770	4.0032	4.3188	2.2407	2.2121	2.2295	1.0855	1.0856
H7	2.5325	2.1505	1.0910	3.4827	4.6770	4.6770		1.7894	1.7894	3.7452	4.6938	5.4634	4.6938	5.4634
H8	3.1122	2.1557	1.0969	2.8282	4.3188	4.0032	1.7894		1.7624	2.6827	4.7425	4.9649	4.2542	4.4907
H9	3.1122	2.1557	1.0969	2.8282	4.0032	4.3188	1.7894	1.7624		2.6827	4.2542	4.4907	4.7425	4.9649
H10	3.3022	2.2000	2.6798	1.0863	2.2407	2.2407	3.7452	2.6827	2.6827		3.1051	2.5123	3.1051	2.5123
H11	2.6553	2.7156	4.0965	2.2224	1.0855	2.2121	4.6938	4.7425	4.2542	3.1051		1.8391	2.4927	3.1183
H12	3.9760	3.4778	4.5800	2.2371	1.0856	2.2295	5.4634	4.9649	4.4907	2.5123	1.8391		3.1183	2.5441
H13	2.6553	2.7156	4.0965	2.2224	2.2121	1.0855	4.6938	4.2542	4.7425	3.1051	2.4927	3.1183		1.8391
H14	3.9760	3.4778	4.5800	2.2371	2.2295	1.0856	5.4634	4.4907	4.9649	2.5123	3.1183	2.5441	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.625	O1	C2	C4	121.682
C2	C3	H7	110.088	C2	C3	H8	110.149
C2	C3	H9	110.149	C2	C4	C5	117.886
C2	C4	C6	117.886	C2	C4	H10	116.102
C3	C2	C4	116.693	C4	C5	C6	60.772
C4	C5	H11	115.597	C4	C5	H12	116.848
C4	C6	C5	60.772	C4	C6	H13	115.597
C4	C6	H14	116.848	C5	C4	C6	58.456
C5	C4	H10	117.119	C5	C6	H13	117.494
C5	C6	H14	119.032	C6	C4	H10	117.119
C6	C5	H11	117.494	C6	C5	H12	119.032
H7	C3	H8	109.746	H7	C3	H9	109.746
H8	C3	H9	106.908	H11	C5	H12	115.786
H13	C6	H14	115.786

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.473
2	C	0.356
3	C	-0.558
4	C	0.031
5	C	-0.332
6	C	-0.332
7	H	0.181
8	H	0.168
9	H	0.168
10	H	0.132
11	H	0.178
12	H	0.151
13	H	0.178
14	H	0.151

	x	y	z	Total
	3.091	0.110	0.000	3.093
CHELPG
AIM
ESP

	x	y	z
x	8.741	0.146	0.000
y	0.146	10.527	0.000
z	0.000	0.000	7.579

<r²>	170.042
(<r²>)^1/2	13.040

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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