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	hartrees
Energy at 0K	-270.567635
Energy at 298.15K	-270.576208
HF Energy	-270.567635
Nuclear repulsion energy	229.478995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3128	5.81
2	A'	3174	3060	10.60
3	A'	3160	3046	10.25
4	A'	3145	3033	11.18
5	A'	3037	2928	4.11
6	A'	1767	1703	160.29
7	A'	1499	1445	11.70
8	A'	1469	1417	15.32
9	A'	1417	1366	105.23
10	A'	1385	1335	13.88
11	A'	1224	1180	17.00
12	A'	1193	1151	80.45
13	A'	1111	1071	16.60
14	A'	1061	1023	10.68
15	A'	969	935	51.56
16	A'	914	881	26.65
17	A'	812	783	2.38
18	A'	749	722	0.37
19	A'	591	569	8.89
20	A'	374	361	4.17
21	A'	236	228	4.59
22	A"	3231	3116	0.48
23	A"	3144	3031	15.31
24	A"	3097	2986	8.83
25	A"	1481	1428	11.22
26	A"	1462	1410	3.39
27	A"	1211	1168	0.37
28	A"	1125	1085	2.29
29	A"	1094	1055	2.90
30	A"	1051	1013	4.17
31	A"	874	843	0.24
32	A"	824	795	5.50
33	A"	602	581	1.73
34	A"	254	245	0.38
35	A"	132	128	0.01
36	A"	67	64	2.16

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	0.099	0.000
H11	-0.660	1.620	1.246
H12	1.096	2.166	1.272
H13	-0.660	1.620	-1.246
H14	1.096	2.166	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2238	2.3962	2.3769	2.9471	2.9471	2.5327	3.1121	3.1121	3.3023	2.6548	3.9756	2.6548	3.9756
C2	1.2238		1.5159	1.4940	2.5872	2.5872	2.1505	2.1556	2.1556	2.2003	2.7155	3.4777	2.7155	3.4777
C3	2.3962	1.5159		2.5622	3.8787	3.8787	1.0910	1.0969	1.0969	2.6803	4.0964	4.5801	4.0964	4.5801
C4	2.3769	1.4940	2.5622		1.5262	1.5262	3.4828	2.8281	2.8281	1.0863	2.2225	2.2371	2.2225	2.2371
C5	2.9471	2.5872	3.8787	1.5262		1.4904	4.6770	4.3188	4.0031	2.2407	1.0855	1.0857	2.2121	2.2295
C6	2.9471	2.5872	3.8787	1.5262	1.4904		4.6770	4.0031	4.3188	2.2407	2.2121	2.2295	1.0855	1.0857
H7	2.5327	2.1505	1.0910	3.4828	4.6770	4.6770		1.7894	1.7894	3.7457	4.6937	5.4635	4.6937	5.4635
H8	3.1121	2.1556	1.0969	2.8281	4.3188	4.0031	1.7894		1.7625	2.6831	4.7423	4.9650	4.2540	4.4907
H9	3.1121	2.1556	1.0969	2.8281	4.0031	4.3188	1.7894	1.7625		2.6831	4.2540	4.4907	4.7423	4.9650
H10	3.3023	2.2003	2.6803	1.0863	2.2407	2.2407	3.7457	2.6831	2.6831		3.1051	2.5122	3.1051	2.5122
H11	2.6548	2.7155	4.0964	2.2225	1.0855	2.2121	4.6937	4.7423	4.2540	3.1051		1.8391	2.4925	3.1183
H12	3.9756	3.4777	4.5801	2.2371	1.0857	2.2295	5.4635	4.9650	4.4907	2.5122	1.8391		3.1183	2.5444
H13	2.6548	2.7155	4.0964	2.2225	2.2121	1.0855	4.6937	4.2540	4.7423	3.1051	2.4925	3.1183		1.8391
H14	3.9756	3.4777	4.5801	2.2371	2.2295	1.0857	5.4635	4.4907	4.9650	2.5122	3.1183	2.5444	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.633	O1	C2	C4	121.670
C2	C3	H7	110.096	C2	C3	H8	110.144
C2	C3	H9	110.144	C2	C4	C5	117.875
C2	C4	C6	117.875	C2	C4	H10	116.122
C3	C2	C4	116.697	C4	C5	C6	60.772
C4	C5	H11	115.601	C4	C5	H12	116.849
C4	C6	C5	60.772	C4	C6	H13	115.601
C4	C6	H14	116.849	C5	C4	C6	58.455
C5	C4	H10	117.114	C5	C6	H13	117.488
C5	C6	H14	119.038	C6	C4	H10	117.114
C6	C5	H11	117.488	C6	C5	H12	119.038
H7	C3	H8	109.746	H7	C3	H9	109.746
H8	C3	H9	106.911	H11	C5	H12	115.783
H13	C6	H14	115.783

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

using model chemistry: B3LYP/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	0.357
3	C	-0.558
4	C	0.030
5	C	-0.331
6	C	-0.331
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	0.109	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	7.580

<r²>	170.033
(<r²>)^1/2	13.040

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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