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	hartrees
Energy at 0K	-270.306279
Energy at 298.15K	-270.314707
HF Energy	-270.306279
Nuclear repulsion energy	229.686633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3133	3.90
2	A'	3102	3065	8.99
3	A'	3088	3050	9.48
4	A'	3071	3034	10.22
5	A'	2967	2931	2.54
6	A'	1704	1683	128.56
7	A'	1433	1416	10.45
8	A'	1411	1394	15.79
9	A'	1362	1346	109.72
10	A'	1320	1304	18.82
11	A'	1194	1179	2.57
12	A'	1153	1139	88.91
13	A'	1072	1059	15.61
14	A'	1015	1002	10.06
15	A'	935	923	59.77
16	A'	905	894	8.10
17	A'	784	774	3.80
18	A'	730	722	0.33
19	A'	575	568	7.58
20	A'	364	360	4.20
21	A'	229	226	4.41
22	A"	3157	3118	0.41
23	A"	3071	3034	14.28
24	A"	3028	2991	5.71
25	A"	1421	1404	9.37
26	A"	1401	1384	5.24
27	A"	1171	1157	0.30
28	A"	1084	1071	1.76
29	A"	1050	1037	2.00
30	A"	1005	993	4.00
31	A"	843	833	0.00
32	A"	814	804	4.71
33	A"	582	575	0.61
34	A"	244	241	0.26
35	A"	133	131	0.04
36	A"	65	64	1.97

Atom	x (Å)	y (Å)	z (Å)
O1	-1.494	-0.569	0.000
C2	-0.291	-0.760	0.000
C3	0.306	-2.156	0.000
C4	0.693	0.372	0.000
C5	0.306	1.639	0.744
C6	0.306	1.639	-0.744
H7	-0.493	-2.904	0.000
H8	0.947	-2.295	-0.883
H9	0.947	-2.295	0.883
H10	1.747	0.096	0.000
H11	-0.659	1.614	1.249
H12	1.101	2.164	1.271
H13	-0.659	1.614	-1.249
H14	1.101	2.164	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2181	2.4003	2.3811	2.9446	2.9446	2.5410	3.1175	3.1175	3.3094	2.6507	3.9778	2.6507	3.9778
C2	1.2181		1.5189	1.4998	2.5814	2.5814	2.1540	2.1610	2.1610	2.2111	2.7077	3.4790	2.7077	3.4790
C3	2.4003	1.5189		2.5577	3.8672	3.8672	1.0945	1.1000	1.1000	2.6742	4.0875	4.5730	4.0875	4.5730
C4	2.3811	1.4998	2.5577		1.5191	1.5191	3.4843	2.8209	2.8209	1.0900	2.2202	2.2346	2.2202	2.2346
C5	2.9446	2.5814	3.8672	1.5191		1.4886	4.6724	4.3050	3.9878	2.2382	1.0891	1.0888	2.2147	2.2294
C6	2.9446	2.5814	3.8672	1.5191	1.4886		4.6724	3.9878	4.3050	2.2382	2.2147	2.2294	1.0891	1.0888
H7	2.5410	2.1540	1.0945	3.4843	4.6724	4.6724		1.7956	1.7956	3.7446	4.6910	5.4630	4.6910	5.4630
H8	3.1175	2.1610	1.1000	2.8209	4.3050	3.9878	1.7956		1.7667	2.6719	4.7335	4.9545	4.2418	4.4783
H9	3.1175	2.1610	1.1000	2.8209	3.9878	4.3050	1.7956	1.7667		2.6719	4.2418	4.4783	4.7335	4.9545
H10	3.3094	2.2111	2.6742	1.0900	2.2382	2.2382	3.7446	2.6719	2.6719		3.1069	2.5116	3.1069	2.5116
H11	2.6507	2.7077	4.0875	2.2202	1.0891	2.2147	4.6910	4.7335	4.2418	3.1069		1.8437	2.4981	3.1226
H12	3.9778	3.4790	4.5730	2.2346	1.0888	2.2294	5.4630	4.9545	4.4783	2.5116	1.8437		3.1226	2.5425
H13	2.6507	2.7077	4.0875	2.2202	2.2147	1.0891	4.6910	4.2418	4.7335	3.1069	2.4981	3.1226		1.8437
H14	3.9778	3.4790	4.5730	2.2346	2.2294	1.0888	5.4630	4.4783	4.9545	2.5116	3.1226	2.5425	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.171	O1	C2	C4	121.999
C2	C3	H7	109.950	C2	C3	H8	110.183
C2	C3	H9	110.183	C2	C4	C5	117.534
C2	C4	C6	117.534	C2	C4	H10	116.354
C3	C2	C4	115.830	C4	C5	C6	60.663
C4	C5	H11	115.708	C4	C5	H12	116.973
C4	C6	C5	60.663	C4	C6	H13	115.708
C4	C6	H14	116.973	C5	C4	C6	58.675
C5	C4	H10	117.197	C5	C6	H13	117.610
C5	C6	H14	118.946	C6	C4	H10	117.197
C6	C5	H11	117.610	C6	C5	H12	118.946
H7	C3	H8	109.817	H7	C3	H9	109.817
H8	C3	H9	106.843	H11	C5	H12	115.675
H13	C6	H14	115.675

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.286
2	C	0.143
3	C	-0.237
4	C	-0.037
5	C	-0.153
6	C	-0.153
7	H	0.097
8	H	0.094
9	H	0.094
10	H	0.077
11	H	0.097
12	H	0.084
13	H	0.097
14	H	0.084

	x	y	z	Total
	2.835	0.076	0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	8.995	0.168	0.000
y	0.168	11.351	0.000
z	0.000	0.000	7.941

<r²>	169.230
(<r²>)^1/2	13.009

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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