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	hartrees
Energy at 0K	-270.619738
Energy at 298.15K	-270.628352
HF Energy	-270.619738
Nuclear repulsion energy	230.143150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3121	7.86
2	A'	3160	3055	10.44
3	A'	3141	3037	12.07
4	A'	3130	3026	11.58
5	A'	3026	2925	3.42
6	A'	1775	1716	136.63
7	A'	1490	1441	9.96
8	A'	1466	1417	14.83
9	A'	1408	1361	107.00
10	A'	1378	1332	13.49
11	A'	1222	1181	13.31
12	A'	1189	1150	82.25
13	A'	1111	1074	15.87
14	A'	1058	1023	10.25
15	A'	965	933	55.72
16	A'	912	882	20.60
17	A'	811	784	2.92
18	A'	749	724	0.23
19	A'	593	573	9.78
20	A'	374	362	4.36
21	A'	240	233	4.20
22	A"	3214	3107	0.34
23	A"	3129	3025	17.01
24	A"	3082	2979	10.74
25	A"	1478	1428	10.33
26	A"	1455	1407	5.26
27	A"	1211	1171	0.26
28	A"	1124	1086	1.87
29	A"	1096	1059	2.23
30	A"	1050	1015	4.68
31	A"	873	844	0.22
32	A"	826	798	5.18
33	A"	605	585	1.51
34	A"	255	247	0.31
35	A"	140	135	0.08
36	A"	66	64	1.97

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.563	0.000
C2	-0.282	-0.760	0.000
C3	0.300	-2.159	0.000
C4	0.697	0.370	0.000
C5	0.300	1.639	0.744
C6	0.300	1.639	-0.744
H7	-0.504	-2.894	0.000
H8	0.935	-2.304	-0.880
H9	0.935	-2.304	0.880
H10	1.747	0.102	0.000
H11	-0.661	1.603	1.242
H12	1.086	2.167	1.270
H13	-0.661	1.603	-1.242
H14	1.086	2.167	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2145	2.3910	2.3686	2.9277	2.9277	2.5273	3.1045	3.1045	3.2951	2.6282	3.9562	2.6282	3.9562
C2	1.2145		1.5157	1.4946	2.5777	2.5777	2.1460	2.1540	2.1540	2.2042	2.6964	3.4711	2.6964	3.4711
C3	2.3910	1.5157		2.5602	3.8702	3.8702	1.0890	1.0949	1.0949	2.6849	4.0773	4.5768	4.0773	4.5768
C4	2.3686	1.4946	2.5602		1.5234	1.5234	3.4779	2.8251	2.8251	1.0838	2.2152	2.2345	2.2152	2.2345
C5	2.9277	2.5777	3.8702	1.5234		1.4882	4.6634	4.3111	3.9958	2.2378	1.0829	1.0830	2.2065	2.2253
C6	2.9277	2.5777	3.8702	1.5234	1.4882		4.6634	3.9958	4.3111	2.2378	2.2065	2.2253	1.0829	1.0830
H7	2.5273	2.1460	1.0890	3.4779	4.6634	4.6634		1.7869	1.7869	3.7476	4.6686	5.4548	4.6686	5.4548
H8	3.1045	2.1540	1.0949	2.8251	4.3111	3.9958	1.7869		1.7603	2.6877	4.7241	4.9633	4.2363	4.4905
H9	3.1045	2.1540	1.0949	2.8251	3.9958	4.3111	1.7869	1.7603		2.6877	4.2363	4.4905	4.7241	4.9633
H10	3.2951	2.2042	2.6849	1.0838	2.2378	2.2378	3.7476	2.6877	2.6877		3.0974	2.5124	3.0974	2.5124
H11	2.6282	2.6964	4.0773	2.2152	1.0829	2.2065	4.6686	4.7241	4.2363	3.0974		1.8358	2.4835	3.1107
H12	3.9562	3.4711	4.5768	2.2345	1.0830	2.2253	5.4548	4.9633	4.4905	2.5124	1.8358		3.1107	2.5392
H13	2.6282	2.6964	4.0773	2.2152	2.2065	1.0829	4.6686	4.2363	4.7241	3.0974	2.4835	3.1107		1.8358
H14	3.9562	3.4711	4.5768	2.2345	2.2253	1.0830	5.4548	4.4905	4.9633	2.5124	3.1107	2.5392	1.8358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.884	O1	C2	C4	121.585
C2	C3	H7	109.870	C2	C3	H8	110.155
C2	C3	H9	110.155	C2	C4	C5	117.322
C2	C4	C6	117.322	C2	C4	H10	116.597
C3	C2	C4	116.532	C4	C5	C6	60.763
C4	C5	H11	115.374	C4	C5	H12	117.021
C4	C6	C5	60.763	C4	C6	H13	115.374
C4	C6	H14	117.021	C5	C4	C6	58.475
C5	C4	H10	117.265	C5	C6	H13	117.360
C5	C6	H14	119.028	C6	C4	H10	117.265
C6	C5	H11	117.360	C6	C5	H12	119.028
H7	C3	H8	109.810	H7	C3	H9	109.810
H8	C3	H9	106.998	H11	C5	H12	115.906
H13	C6	H14	115.906

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

using model chemistry: B3LYP/6-311G**

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	-0.319
2	C	0.229
3	C	-0.310
4	C	-0.248
5	C	-0.199
6	C	-0.199
7	H	0.131
8	H	0.127
9	H	0.127
10	H	0.117
11	H	0.145
12	H	0.127
13	H	0.145
14	H	0.127

	x	y	z	Total
	2.797	0.034	0.000	2.797
CHELPG
AIM
ESP

	x	y	z
x	8.103	0.141	0.000
y	0.141	9.974	0.000
z	0.000	0.000	7.051

<r²>	168.912
(<r²>)^1/2	12.997

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

using model chemistry: B3LYP/6-311G**

States and conformations

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