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	hartrees
Energy at 0K	-269.053218
Energy at 298.15K	-269.061944
HF Energy	-269.053218
Nuclear repulsion energy	229.677424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3158	3.49
2	A'	3225	3112	4.55
3	A'	3170	3058	6.64
4	A'	3163	3052	11.02
5	A'	3049	2942	1.80
6	A'	1730	1669	62.10
7	A'	1523	1469	9.89
8	A'	1508	1455	11.20
9	A'	1431	1380	30.53
10	A'	1401	1352	85.24
11	A'	1208	1165	95.23
12	A'	1193	1151	12.73
13	A'	1126	1087	12.70
14	A'	1089	1050	14.78
15	A'	980	946	50.39
16	A'	884	853	26.40
17	A'	825	796	3.57
18	A'	765	738	0.15
19	A'	588	567	5.24
20	A'	386	372	6.06
21	A'	257	248	4.89
22	A"	3257	3142	0.42
23	A"	3168	3057	9.80
24	A"	3101	2992	7.01
25	A"	1544	1490	12.87
26	A"	1492	1440	8.11
27	A"	1234	1190	0.01
28	A"	1149	1108	2.21
29	A"	1140	1100	3.62
30	A"	1093	1055	9.18
31	A"	900	869	2.65
32	A"	802	774	3.31
33	A"	642	620	0.65
34	A"	268	259	0.10
35	A"	144	139	0.37
36	A"	76	73	2.36

Atom	x (Å)	y (Å)	z (Å)
O1	-1.328	-0.846	0.000
C2	-0.091	-0.793	0.000
C3	0.787	-2.034	0.000
C4	0.627	0.511	0.000
C5	-0.091	1.645	0.753
C6	-0.091	1.645	-0.753
H7	0.160	-2.926	0.000
H8	1.436	-2.034	-0.885
H9	1.436	-2.034	0.885
H10	1.708	0.487	0.000
H11	-1.011	1.348	1.240
H12	0.528	2.366	1.273
H13	-1.011	1.348	-1.240
H14	0.528	2.366	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2388	2.4263	2.3805	2.8823	2.8823	2.5575	3.1360	3.1360	3.3161	2.5403	3.9225	2.5403	3.9225
C2	1.2388		1.5206	1.4882	2.5515	2.5515	2.1486	2.1577	2.1577	2.2072	2.6392	3.4611	2.6392	3.4611
C3	2.4263	1.5206		2.5500	3.8569	3.8569	1.0913	1.0973	1.0973	2.6833	4.0258	4.5876	4.0258	4.5876
C4	2.3805	1.4882	2.5500		1.5391	1.5391	3.4692	2.8137	2.8137	1.0812	2.2185	2.2518	2.2185	2.2518
C5	2.8823	2.5515	3.8569	1.5391		1.5052	4.6402	4.3075	3.9861	2.2683	1.0833	1.0829	2.2154	2.2369
C6	2.8823	2.5515	3.8569	1.5391	1.5052		4.6402	3.9861	4.3075	2.2683	2.2154	2.2369	1.0833	1.0829
H7	2.5575	2.1486	1.0913	3.4692	4.6402	4.6402		1.7910	1.7910	3.7478	4.6018	5.4558	4.6018	5.4558
H8	3.1360	2.1577	1.0973	2.8137	4.3075	3.9861	1.7910		1.7709	2.6858	4.6843	4.9844	4.1891	4.5097
H9	3.1360	2.1577	1.0973	2.8137	3.9861	4.3075	1.7910	1.7709		2.6858	4.1891	4.5097	4.6843	4.9844
H10	3.3161	2.2072	2.6833	1.0812	2.2683	2.2683	3.7478	2.6858	2.6858		3.1102	2.5582	3.1102	2.5582
H11	2.5403	2.6392	4.0258	2.2185	1.0833	2.2154	4.6018	4.6843	4.1891	3.1102		1.8458	2.4810	3.1180
H12	3.9225	3.4611	4.5876	2.2518	1.0829	2.2369	5.4558	4.9844	4.5097	2.5582	1.8458		3.1180	2.5453
H13	2.5403	2.6392	4.0258	2.2185	2.2154	1.0833	4.6018	4.1891	4.6843	3.1102	2.4810	3.1180		1.8458
H14	3.9225	3.4611	4.5876	2.2518	2.2369	1.0829	5.4558	4.5097	4.9844	2.5582	3.1180	2.5453	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.786	O1	C2	C4	121.334
C2	C3	H7	109.600	C2	C3	H8	109.967
C2	C3	H9	109.967	C2	C4	C5	114.876
C2	C4	C6	114.876	C2	C4	H10	117.543
C3	C2	C4	115.880	C4	C5	C6	60.726
C4	C5	H11	114.438	C4	C5	H12	117.303
C4	C6	C5	60.726	C4	C6	H13	114.438
C4	C6	H14	117.303	C5	C4	C6	58.547
C5	C4	H10	118.884	C5	C6	H13	116.769
C5	C6	H14	118.703	C6	C4	H10	118.884
C6	C5	H11	116.769	C6	C5	H12	118.703
H7	C3	H8	109.843	H7	C3	H9	109.843
H8	C3	H9	107.594	H11	C5	H12	116.881
H13	C6	H14	116.881

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

using model chemistry: B3LYP/3-21G

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	0.479
3	C	-0.630
4	C	-0.402
5	C	-0.347
6	C	-0.347
7	H	0.222
8	H	0.215
9	H	0.215
10	H	0.191
11	H	0.229
12	H	0.206
13	H	0.229
14	H	0.206

	x	y	z	Total
	2.575	0.553	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	7.109	-0.166	0.000
y	-0.166	8.502	0.000
z	0.000	0.000	5.957

<r²>	167.750
(<r²>)^1/2	12.952

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

using model chemistry: B3LYP/3-21G

States and conformations

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