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	hartrees
Energy at 0K	-270.469956
Energy at 298.15K	-270.478446
HF Energy	-270.469956
Nuclear repulsion energy	229.666273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3141	8.06
2	A'	3120	3075	12.18
3	A'	3100	3056	14.48
4	A'	3087	3043	14.09
5	A'	2979	2936	4.49
6	A'	1709	1685	137.49
7	A'	1461	1440	8.95
8	A'	1440	1420	14.75
9	A'	1377	1357	97.16
10	A'	1349	1330	16.25
11	A'	1201	1184	13.72
12	A'	1161	1145	86.98
13	A'	1091	1076	18.05
14	A'	1031	1016	10.24
15	A'	944	931	71.09
16	A'	903	890	12.01
17	A'	801	789	3.84
18	A'	732	722	0.34
19	A'	580	572	6.64
20	A'	373	368	4.16
21	A'	241	237	4.21
22	A"	3172	3127	0.36
23	A"	3087	3043	20.53
24	A"	3039	2995	10.70
25	A"	1450	1430	9.71
26	A"	1435	1414	3.75
27	A"	1191	1174	0.35
28	A"	1101	1085	2.22
29	A"	1064	1049	2.17
30	A"	1023	1008	4.08
31	A"	855	843	0.43
32	A"	819	807	4.58
33	A"	590	581	1.23
34	A"	252	248	0.30
35	A"	127	125	0.02
36	A"	53	52	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.497	-0.570	0.000
C2	-0.289	-0.759	0.000
C3	0.307	-2.155	0.000
C4	0.690	0.368	0.000
C5	0.307	1.641	0.743
C6	0.307	1.641	-0.743
H7	-0.486	-2.906	0.000
H8	0.947	-2.290	-0.882
H9	0.947	-2.290	0.882
H10	1.742	0.093	0.000
H11	-0.657	1.615	1.242
H12	1.104	2.157	1.271
H13	-0.657	1.615	-1.242
H14	1.104	2.157	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2225	2.4015	2.3799	2.9487	2.9487	2.5451	3.1161	3.1161	3.3059	2.6504	3.9767	2.6504	3.9767
C2	1.2225		1.5181	1.4933	2.5824	2.5824	2.1557	2.1563	2.1563	2.2026	2.7050	3.4726	2.7050	3.4726
C3	2.4015	1.5181		2.5523	3.8685	3.8685	1.0918	1.0979	1.0979	2.6676	4.0855	4.5658	4.0855	4.5658
C4	2.3799	1.4933	2.5523		1.5233	1.5233	3.4788	2.8122	2.8122	1.0866	2.2170	2.2330	2.2170	2.2330
C5	2.9487	2.5824	3.8685	1.5233		1.4868	4.6749	4.3017	3.9853	2.2375	1.0858	1.0859	2.2076	2.2267
C6	2.9487	2.5824	3.8685	1.5233	1.4868		4.6749	3.9853	4.3017	2.2375	2.2076	2.2267	1.0858	1.0859
H7	2.5451	2.1557	1.0918	3.4788	4.6749	4.6749		1.7919	1.7919	3.7362	4.6919	5.4566	4.6919	5.4566
H8	3.1161	2.1563	1.0979	2.8122	4.3017	3.9853	1.7919		1.7632	2.6626	4.7263	4.9431	4.2375	4.4669
H9	3.1161	2.1563	1.0979	2.8122	3.9853	4.3017	1.7919	1.7632		2.6626	4.2375	4.4669	4.7263	4.9431
H10	3.3059	2.2026	2.6676	1.0866	2.2375	2.2375	3.7362	2.6626	2.6626		3.1007	2.5061	3.1007	2.5061
H11	2.6504	2.7050	4.0855	2.2170	1.0858	2.2076	4.6919	4.7263	4.2375	3.1007		1.8423	2.4850	3.1161
H12	3.9767	3.4726	4.5658	2.2330	1.0859	2.2267	5.4566	4.9431	4.4669	2.5061	1.8423		3.1161	2.5416
H13	2.6504	2.7050	4.0855	2.2170	2.2076	1.0858	4.6919	4.2375	4.7263	3.1007	2.4850	3.1161		1.8423
H14	3.9767	3.4726	4.5658	2.2330	2.2267	1.0859	5.4566	4.4669	4.9431	2.5061	3.1161	2.5416	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.018	O1	C2	C4	122.088
C2	C3	H7	110.304	C2	C3	H8	109.989
C2	C3	H9	109.989	C2	C4	C5	117.754
C2	C4	C6	117.754	C2	C4	H10	116.355
C3	C2	C4	115.894	C4	C5	C6	60.788
C4	C5	H11	115.344	C4	C5	H12	116.710
C4	C6	C5	60.788	C4	C6	H13	115.344
C4	C6	H14	116.710	C5	C4	C6	58.423
C5	C4	H10	117.050	C5	C6	H13	117.363
C5	C6	H14	119.057	C6	C4	H10	117.050
C6	C5	H11	117.363	C6	C5	H12	119.057
H7	C3	H8	109.836	H7	C3	H9	109.836
H8	C3	H9	106.826	H11	C5	H12	116.064
H13	C6	H14	116.064

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

using model chemistry: B97D3/TZVP

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	-0.281
2	C	0.165
3	C	-0.380
4	C	-0.057
5	C	-0.300
6	C	-0.300
7	H	0.141
8	H	0.127
9	H	0.127
10	H	0.156
11	H	0.161
12	H	0.141
13	H	0.161
14	H	0.141

	x	y	z	Total
	2.915	0.109	0.000	2.917
CHELPG
AIM
ESP

	x	y	z
x	8.838	0.190	0.000
y	0.190	10.880	0.000
z	0.000	0.000	7.687

<r²>	169.409
(<r²>)^1/2	13.016

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

using model chemistry: B97D3/TZVP

States and conformations

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