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	hartrees
Energy at 0K	-268.923205
Energy at 298.15K	-268.932171
HF Energy	-268.923205
Nuclear repulsion energy	230.577135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3100	0.43
2	A'	3241	3070	1.58
3	A'	3225	3055	5.59
4	A'	3166	2999	4.04
5	A'	3109	2945	0.45
6	A'	1778	1684	69.68
7	A'	1533	1452	10.71
8	A'	1511	1431	10.98
9	A'	1453	1376	48.43
10	A'	1423	1348	95.87
11	A'	1226	1161	87.26
12	A'	1219	1154	11.48
13	A'	1141	1081	14.46
14	A'	1103	1045	16.65
15	A'	1009	955	38.59
16	A'	919	870	24.31
17	A'	823	780	3.01
18	A'	784	743	0.23
19	A'	602	570	7.62
20	A'	394	373	5.60
21	A'	266	252	5.62
22	A"	3258	3086	0.97
23	A"	3168	3001	2.66
24	A"	3166	2998	3.75
25	A"	1557	1475	15.17
26	A"	1486	1408	9.04
27	A"	1234	1169	0.00
28	A"	1163	1102	0.60
29	A"	1157	1096	7.51
30	A"	1112	1053	8.97
31	A"	922	873	1.47
32	A"	847	802	5.38
33	A"	657	623	0.82
34	A"	273	259	0.11
35	A"	238	225	0.22
36	A"	85	81	2.68

Atom	x (Å)	y (Å)	z (Å)
O1	-1.323	-0.825	0.000
C2	-0.089	-0.787	0.000
C3	0.776	-2.032	0.000
C4	0.635	0.512	0.000
C5	-0.089	1.632	0.752
C6	-0.089	1.632	-0.752
H7	0.142	-2.919	0.000
H8	1.421	-2.033	-0.886
H9	1.421	-2.033	0.886
H10	1.715	0.483	0.000
H11	-1.007	1.323	1.237
H12	0.519	2.360	1.270
H13	-1.007	1.323	-1.237
H14	0.519	2.360	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2342	2.4211	2.3713	2.8505	2.8505	2.5552	3.1266	3.1266	3.3080	2.4997	3.8931	2.4997	3.8931
C2	1.2342		1.5161	1.4872	2.5331	2.5331	2.1444	2.1495	2.1495	2.2067	2.6130	3.4483	2.6130	3.4483
C3	2.4211	1.5161		2.5472	3.8389	3.8389	1.0905	1.0960	1.0960	2.6842	3.9961	4.5795	3.9961	4.5795
C4	2.3713	1.4872	2.5472		1.5316	1.5316	3.4658	2.8069	2.8069	1.0803	2.2109	2.2462	2.2109	2.2462
C5	2.8505	2.5331	3.8389	1.5316		1.5038	4.6183	4.2893	3.9666	2.2678	1.0830	1.0816	2.2123	2.2338
C6	2.8505	2.5331	3.8389	1.5316	1.5038		4.6183	3.9666	4.2893	2.2678	2.2123	2.2338	1.0830	1.0816
H7	2.5552	2.1444	1.0905	3.4658	4.6183	4.6183		1.7907	1.7907	3.7479	4.5661	5.4431	4.5661	5.4431
H8	3.1266	2.1495	1.0960	2.8069	4.2893	3.9666	1.7907		1.7716	2.6835	4.6555	4.9767	4.1580	4.5019
H9	3.1266	2.1495	1.0960	2.8069	3.9666	4.2893	1.7907	1.7716		2.6835	4.1580	4.5019	4.6555	4.9767
H10	3.3080	2.2067	2.6842	1.0803	2.2678	2.2678	3.7479	2.6835	2.6835		3.1064	2.5633	3.1064	2.5633
H11	2.4997	2.6130	3.9961	2.2109	1.0830	2.2123	4.5661	4.6555	4.1580	3.1064		1.8454	2.4748	3.1133
H12	3.8931	3.4483	4.5795	2.2462	1.0816	2.2338	5.4431	4.9767	4.5019	2.5633	1.8454		3.1133	2.5404
H13	2.4997	2.6130	3.9961	2.2109	2.2123	1.0830	4.5661	4.1580	4.6555	3.1064	2.4748	3.1133		1.8454
H14	3.8931	3.4483	4.5795	2.2462	2.2338	1.0816	5.4431	4.5019	4.9767	2.5633	3.1133	2.5404	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.031	O1	C2	C4	120.949
C2	C3	H7	109.627	C2	C3	H8	109.708
C2	C3	H9	109.708	C2	C4	C5	114.082
C2	C4	C6	114.082	C2	C4	H10	117.639
C3	C2	C4	116.021	C4	C5	C6	60.600
C4	C5	H11	114.380	C4	C5	H12	117.499
C4	C6	C5	60.600	C4	C6	H13	114.380
C4	C6	H14	117.499	C5	C4	C6	58.801
C5	C4	H10	119.513	C5	C6	H13	116.635
C5	C6	H14	118.635	C6	C4	H10	119.513
C6	C5	H11	116.635	C6	C5	H12	118.635
H7	C3	H8	109.963	H7	C3	H9	109.963
H8	C3	H9	107.848	H11	C5	H12	116.981
H13	C6	H14	116.981

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

using model chemistry: M06-2X/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	-0.474
2	C	0.471
3	C	-0.641
4	C	-0.447
5	C	-0.366
6	C	-0.366
7	H	0.234
8	H	0.224
9	H	0.224
10	H	0.212
11	H	0.243
12	H	0.222
13	H	0.243
14	H	0.222

	x	y	z	Total
	2.672	0.493	0.000	2.717
CHELPG
AIM
ESP

	x	y	z
x	6.984	-0.170	0.000
y	-0.170	8.189	0.000
z	0.000	0.000	5.912

<r²>	166.392
(<r²>)^1/2	12.899

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

using model chemistry: M06-2X/3-21G*

States and conformations

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