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	hartrees
Energy at 0K	-270.474235
Energy at 298.15K	-270.482734
HF Energy	-270.474235
Nuclear repulsion energy	229.920185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3142	9.31
2	A'	3120	3076	13.15
3	A'	3097	3054	14.34
4	A'	3088	3044	14.82
5	A'	2977	2936	4.83
6	A'	1712	1688	129.76
7	A'	1458	1437	8.66
8	A'	1436	1416	14.09
9	A'	1378	1359	93.84
10	A'	1344	1325	15.68
11	A'	1203	1186	11.87
12	A'	1162	1145	87.48
13	A'	1089	1074	16.78
14	A'	1031	1017	8.99
15	A'	945	932	71.03
16	A'	906	893	7.66
17	A'	798	787	3.72
18	A'	732	722	0.35
19	A'	579	571	7.16
20	A'	371	365	4.24
21	A'	239	236	4.09
22	A"	3172	3127	0.37
23	A"	3088	3044	21.56
24	A"	3035	2993	10.96
25	A"	1447	1427	7.82
26	A"	1431	1411	3.18
27	A"	1190	1174	0.29
28	A"	1103	1088	1.63
29	A"	1068	1053	1.72
30	A"	1022	1007	3.43
31	A"	856	844	0.07
32	A"	823	812	4.39
33	A"	589	581	0.86
34	A"	251	248	0.33
35	A"	131	129	0.02
36	A"	52	52	1.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.494	-0.568	0.000
C2	-0.288	-0.759	0.000
C3	0.305	-2.154	0.000
C4	0.691	0.368	0.000
C5	0.305	1.639	0.743
C6	0.305	1.639	-0.743
H7	-0.488	-2.903	0.000
H8	0.946	-2.290	-0.880
H9	0.946	-2.290	0.880
H10	1.741	0.096	0.000
H11	-0.657	1.610	1.241
H12	1.100	2.157	1.270
H13	-0.657	1.610	-1.241
H14	1.100	2.157	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2211	2.3988	2.3768	2.9426	2.9426	2.5420	3.1130	3.1130	3.3024	2.6428	3.9700	2.6428	3.9700
C2	1.2211		1.5167	1.4922	2.5789	2.5789	2.1534	2.1542	2.1542	2.2014	2.6996	3.4691	2.6996	3.4691
C3	2.3988	1.5167		2.5519	3.8654	3.8654	1.0906	1.0969	1.0969	2.6693	4.0791	4.5640	4.0791	4.5640
C4	2.3768	1.4922	2.5519		1.5216	1.5216	3.4767	2.8113	2.8113	1.0851	2.2139	2.2312	2.2139	2.2312
C5	2.9426	2.5789	3.8654	1.5216		1.4858	4.6697	4.2986	3.9827	2.2349	1.0845	1.0845	2.2058	2.2246
C6	2.9426	2.5789	3.8654	1.5216	1.4858		4.6697	3.9827	4.2986	2.2349	2.2058	2.2246	1.0845	1.0845
H7	2.5420	2.1534	1.0906	3.4767	4.6697	4.6697		1.7907	1.7907	3.7364	4.6833	5.4525	4.6833	5.4525
H8	3.1130	2.1542	1.0969	2.8113	4.2986	3.9827	1.7907		1.7604	2.6642	4.7200	4.9413	4.2318	4.4662
H9	3.1130	2.1542	1.0969	2.8113	3.9827	4.2986	1.7907	1.7604		2.6642	4.2318	4.4662	4.7200	4.9413
H10	3.3024	2.2014	2.6693	1.0851	2.2349	2.2349	3.7364	2.6642	2.6642		3.0963	2.5043	3.0963	2.5043
H11	2.6428	2.6996	4.0791	2.2139	1.0845	2.2058	4.6833	4.7200	4.2318	3.0963		1.8401	2.4830	3.1129
H12	3.9700	3.4691	4.5640	2.2312	1.0845	2.2246	5.4525	4.9413	4.4662	2.5043	1.8401		3.1129	2.5390
H13	2.6428	2.6996	4.0791	2.2139	2.2058	1.0845	4.6833	4.2318	4.7200	3.0963	2.4830	3.1129		1.8401
H14	3.9700	3.4691	4.5640	2.2312	2.2246	1.0845	5.4525	4.4662	4.9413	2.5043	3.1129	2.5390	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.176	O1	C2	C4	122.155
C2	C3	H7	110.018	C2	C3	H8	110.111
C2	C3	H9	110.111	C2	C4	C5	117.686
C2	C4	C6	117.686	C2	C4	H10	116.251
C3	C2	C4	115.668	C4	C5	C6	60.658
C4	C5	H11	115.729	C4	C5	H12	116.932
C4	C6	C5	60.658	C4	C6	H13	115.729
C4	C6	H14	116.932	C5	C4	C6	58.684
C5	C4	H10	117.128	C5	C6	H13	117.665
C5	C6	H14	118.921	C6	C4	H10	117.128
C6	C5	H11	117.665	C6	C5	H12	118.921
H7	C3	H8	109.840	H7	C3	H9	109.840
H8	C3	H9	106.870	H11	C5	H12	115.668
H13	C6	H14	115.668

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

using model chemistry: B97D3/cc-pVTZ

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	-0.287
2	C	0.196
3	C	-0.259
4	C	-0.059
5	C	-0.178
6	C	-0.178
7	H	0.098
8	H	0.090
9	H	0.090
10	H	0.092
11	H	0.104
12	H	0.093
13	H	0.104
14	H	0.093

	x	y	z	Total
	2.789	0.103	0.000	2.791
CHELPG
AIM
ESP

	x	y	z
x	8.699	0.176	0.000
y	0.176	10.985	0.000
z	0.000	0.000	7.638

<r²>	168.991
(<r²>)^1/2	13.000

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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