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	hartrees
Energy at 0K	-267.119446
Energy at 298.15K	-267.127662
HF Energy	-267.119446
Nuclear repulsion energy	226.687029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3619	4.36
2	A'	3560	3560	0.70
3	A'	3527	3527	1.69
4	A'	3468	3468	3.59
5	A'	3372	3372	2.42
6	A'	1937	1937	26.43
7	A'	1673	1673	4.90
8	A'	1648	1648	7.67
9	A'	1548	1548	11.15
10	A'	1507	1507	34.87
11	A'	1332	1332	0.26
12	A'	1253	1253	85.81
13	A'	1244	1244	16.99
14	A'	1178	1178	7.10
15	A'	1076	1076	13.87
16	A'	1028	1028	0.04
17	A'	850	850	0.63
18	A'	797	797	0.67
19	A'	589	589	8.60
20	A'	363	363	1.33
21	A'	207	207	1.45
22	A"	3615	3615	0.00
23	A"	3537	3537	0.33
24	A"	3459	3459	7.22
25	A"	1672	1672	5.41
26	A"	1593	1593	0.81
27	A"	1305	1305	0.07
28	A"	1250	1250	0.68
29	A"	1234	1234	1.13
30	A"	1134	1134	2.11
31	A"	1046	1046	3.09
32	A"	908	908	1.10
33	A"	604	604	0.27
34	A"	247	247	0.04
35	A"	135	135	0.02
36	A"	28	28	0.70

Atom	x (Å)	y (Å)	z (Å)
O1	-1.535	-0.572	0.000
C2	-0.311	-0.771	0.000
C3	0.322	-2.187	0.000
C4	0.701	0.384	0.000
C5	0.322	1.653	0.754
C6	0.322	1.653	-0.754
H7	-0.460	-2.953	0.000
H8	0.954	-2.311	-0.888
H9	0.954	-2.311	0.888
H10	1.753	0.088	0.000
H11	-0.647	1.648	1.255
H12	1.112	2.193	1.278
H13	-0.647	1.648	-1.255
H14	1.112	2.193	-1.278

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2400	2.4615	2.4318	2.9943	2.9943	2.6125	3.1630	3.1630	3.3529	2.7003	4.0351	2.7003	4.0351
C2	1.2400		1.5512	1.5359	2.6163	2.6163	2.1870	2.1812	2.1812	2.2353	2.7463	3.5277	2.7463	3.5277
C3	2.4615	1.5512		2.5991	3.9134	3.9134	1.0948	1.0966	1.0966	2.6879	4.1506	4.6309	4.1506	4.6309
C4	2.4318	1.5359	2.5991		1.5237	1.5237	3.5334	2.8484	2.8484	1.0919	2.2344	2.2529	2.2344	2.2529
C5	2.9943	2.6163	3.9134	1.5237		1.5077	4.7323	4.3363	4.0156	2.2495	1.0915	1.0908	2.2307	2.2460
C6	2.9943	2.6163	3.9134	1.5237	1.5077		4.7323	4.0156	4.3363	2.2495	2.2307	2.2460	1.0915	1.0908
H7	2.6125	2.1870	1.0948	3.5334	4.7323	4.7323		1.7890	1.7890	3.7613	4.7731	5.5306	4.7731	5.5306
H8	3.1630	2.1812	1.0966	2.8484	4.3363	4.0156	1.7890		1.7763	2.6802	4.7781	5.0003	4.2861	4.5234
H9	3.1630	2.1812	1.0966	2.8484	4.0156	4.3363	1.7890	1.7763		2.6802	4.2861	4.5234	4.7781	5.0003
H10	3.3529	2.2353	2.6879	1.0919	2.2495	2.2495	3.7613	2.6802	2.6802		3.1252	2.5444	3.1252	2.5444
H11	2.7003	2.7463	4.1506	2.2344	1.0915	2.2307	4.7731	4.7781	4.2861	3.1252		1.8414	2.5102	3.1319
H12	4.0351	3.5277	4.6309	2.2529	1.0908	2.2460	5.5306	5.0003	4.5234	2.5444	1.8414		3.1319	2.5566
H13	2.7003	2.7463	4.1506	2.2344	2.2307	1.0915	4.7731	4.2861	4.7781	3.1252	2.5102	3.1319		1.8414
H14	4.0351	3.5277	4.6309	2.2529	2.2460	1.0908	5.5306	4.5234	5.0003	2.5444	3.1319	2.5566	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.346	O1	C2	C4	121.974
C2	C3	H7	110.289	C2	C3	H8	109.735
C2	C3	H9	109.735	C2	C4	C5	117.538
C2	C4	C6	117.538	C2	C4	H10	115.531
C3	C2	C4	114.680	C4	C5	C6	60.349
C4	C5	H11	116.406	C4	C5	H12	118.060
C4	C6	C5	60.349	C4	C6	H13	116.406
C4	C6	H14	118.060	C5	C4	C6	59.303
C5	C4	H10	117.694	C5	C6	H13	117.339
C5	C6	H14	118.739	C6	C4	H10	117.694
C6	C5	H11	117.339	C6	C5	H12	118.739
H7	C3	H8	109.437	H7	C3	H9	109.437
H8	C3	H9	108.173	H11	C5	H12	115.081
H13	C6	H14	115.081

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

using model chemistry: M06-2X/STO-3G

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	-0.195
2	C	0.171
3	C	-0.235
4	C	-0.107
5	C	-0.153
6	C	-0.153
7	H	0.084
8	H	0.082
9	H	0.082
10	H	0.079
11	H	0.089
12	H	0.083
13	H	0.089
14	H	0.083

	x	y	z	Total
	1.712	-0.084	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	4.415	0.148	0.000
y	0.148	4.838	0.000
z	0.000	0.000	3.264

<r²>	171.834
(<r²>)^1/2	13.109

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

using model chemistry: M06-2X/STO-3G

States and conformations

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