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	hartrees
Energy at 0K	-270.442059
Energy at 298.15K	-270.450767
HF Energy	-270.442059
Nuclear repulsion energy	231.541345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3119	2.70
2	A'	3210	3057	6.58
3	A'	3182	3031	6.27
4	A'	3169	3018	6.30
5	A'	3054	2908	1.29
6	A'	1860	1772	131.70
7	A'	1502	1430	15.09
8	A'	1464	1394	11.21
9	A'	1425	1357	111.38
10	A'	1371	1306	11.65
11	A'	1243	1183	0.63
12	A'	1202	1145	84.65
13	A'	1116	1063	12.68
14	A'	1072	1021	11.51
15	A'	983	936	46.35
16	A'	951	906	1.73
17	A'	814	775	2.10
18	A'	767	731	0.16
19	A'	601	572	12.74
20	A'	377	359	4.31
21	A'	255	243	3.87
22	A"	3262	3107	1.00
23	A"	3168	3017	8.05
24	A"	3129	2980	4.48
25	A"	1474	1404	8.57
26	A"	1453	1384	3.51
27	A"	1212	1155	0.14
28	A"	1135	1081	1.79
29	A"	1103	1050	1.25
30	A"	1054	1003	3.85
31	A"	919	875	0.89
32	A"	855	814	3.58
33	A"	604	575	1.41
34	A"	274	261	0.44
35	A"	133	127	0.06
36	A"	77	73	1.72

Atom	x (Å)	y (Å)	z (Å)
O1	-1.467	-0.539	0.000
C2	-0.279	-0.751	0.000
C3	0.293	-2.149	0.000
C4	0.708	0.368	0.000
C5	0.293	1.618	0.742
C6	0.293	1.618	-0.742
H7	-0.513	-2.882	0.000
H8	0.928	-2.289	-0.880
H9	0.928	-2.289	0.880
H10	1.757	0.099	0.000
H11	-0.669	1.559	1.236
H12	1.068	2.163	1.264
H13	-0.669	1.559	-1.236
H14	1.068	2.163	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2072	2.3855	2.3559	2.8809	2.8809	2.5300	3.0943	3.0943	3.2862	2.5622	3.9145	2.5622	3.9145
C2	1.2072		1.5108	1.4910	2.5473	2.5473	2.1442	2.1441	2.1441	2.2056	2.6486	3.4499	2.6486	3.4499
C3	2.3855	1.5108		2.5511	3.8401	3.8401	1.0889	1.0943	1.0943	2.6833	4.0256	4.5605	4.0256	4.5605
C4	2.3559	1.4910	2.5511		1.5122	1.5122	3.4714	2.8075	2.8075	1.0829	2.2006	2.2253	2.2006	2.2253
C5	2.8809	2.5473	3.8401	1.5122		1.4837	4.6317	4.2782	3.9613	2.2365	1.0829	1.0820	2.2001	2.2187
C6	2.8809	2.5473	3.8401	1.5122	1.4837		4.6317	3.9613	4.2782	2.2365	2.2001	2.2187	1.0829	1.0820
H7	2.5300	2.1442	1.0889	3.4714	4.6317	4.6317		1.7895	1.7895	3.7469	4.6125	5.4361	4.6125	5.4361
H8	3.0943	2.1441	1.0943	2.8075	4.2782	3.9613	1.7895		1.7599	2.6769	4.6731	4.9438	4.1817	4.4712
H9	3.0943	2.1441	1.0943	2.8075	3.9613	4.2782	1.7895	1.7599		2.6769	4.1817	4.4712	4.6731	4.9438
H10	3.2862	2.2056	2.6833	1.0829	2.2365	2.2365	3.7469	2.6769	2.6769		3.0893	2.5166	3.0893	2.5166
H11	2.5622	2.6486	4.0256	2.2006	1.0829	2.2001	4.6125	4.6731	4.1817	3.0893		1.8391	2.4721	3.1038
H12	3.9145	3.4499	4.5605	2.2253	1.0820	2.2187	5.4361	4.9438	4.4712	2.5166	1.8391		3.1038	2.5287
H13	2.5622	2.6486	4.0256	2.2006	2.2001	1.0829	4.6125	4.1817	4.6731	3.0893	2.4721	3.1038		1.8391
H14	3.9145	3.4499	4.5605	2.2253	2.2187	1.0820	5.4361	4.4712	4.9438	2.5166	3.1038	2.5287	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.324	O1	C2	C4	121.293
C2	C3	H7	110.070	C2	C3	H8	109.743
C2	C3	H9	109.743	C2	C4	C5	116.027
C2	C4	C6	116.027	C2	C4	H10	117.054
C3	C2	C4	116.383	C4	C5	C6	60.622
C4	C5	H11	114.980	C4	C5	H12	117.177
C4	C6	C5	60.622	C4	C6	H13	114.980
C4	C6	H14	117.177	C5	C4	C6	58.756
C5	C4	H10	118.093	C5	C6	H13	117.152
C5	C6	H14	118.877	C6	C4	H10	118.093
C6	C5	H11	117.152	C6	C5	H12	118.877
H7	C3	H8	110.098	H7	C3	H9	110.098
H8	C3	H9	107.040	H11	C5	H12	116.324
H13	C6	H14	116.324

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.362
2	C	0.411
3	C	-0.513
4	C	-0.164
5	C	-0.273
6	C	-0.273
7	H	0.159
8	H	0.155
9	H	0.155
10	H	0.113
11	H	0.158
12	H	0.137
13	H	0.158
14	H	0.137

	x	y	z	Total
	2.661	-0.058	0.000	2.661
CHELPG
AIM
ESP

	x	y	z
x	7.770	0.201	0.000
y	0.201	9.357	0.000
z	0.000	0.000	6.772

<r²>	166.110
(<r²>)^1/2	12.888

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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