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	hartrees
Energy at 0K	-270.283301
Energy at 298.15K	-270.291909
HF Energy	-270.283301
Nuclear repulsion energy	230.581158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3146	4.11
2	A'	3195	3074	9.08
3	A'	3186	3066	9.08
4	A'	3161	3042	9.97
5	A'	3050	2935	2.61
6	A'	1788	1721	155.53
7	A'	1487	1431	22.08
8	A'	1435	1381	23.59
9	A'	1419	1365	106.78
10	A'	1354	1303	19.45
11	A'	1233	1186	0.86
12	A'	1197	1151	77.33
13	A'	1104	1062	14.35
14	A'	1045	1005	10.01
15	A'	971	934	50.84
16	A'	942	907	8.58
17	A'	803	773	2.42
18	A'	757	729	0.26
19	A'	594	572	11.03
20	A'	374	360	4.44
21	A'	236	227	4.75
22	A"	3256	3133	0.44
23	A"	3159	3040	13.50
24	A"	3124	3006	6.25
25	A"	1446	1392	9.59
26	A"	1435	1381	5.52
27	A"	1197	1151	0.37
28	A"	1111	1069	2.09
29	A"	1072	1031	1.50
30	A"	1033	994	3.76
31	A"	883	850	1.13
32	A"	837	805	4.72
33	A"	599	577	1.03
34	A"	251	242	0.42
35	A"	143	137	0.01
36	A"	62	59	2.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.559	0.000
C2	-0.279	-0.757	0.000
C3	0.299	-2.148	0.000
C4	0.696	0.367	0.000
C5	0.299	1.630	0.743
C6	0.299	1.630	-0.743
H7	-0.504	-2.892	0.000
H8	0.940	-2.285	-0.883
H9	0.940	-2.285	0.883
H10	1.751	0.097	0.000
H11	-0.668	1.591	1.242
H12	1.090	2.160	1.270
H13	-0.668	1.591	-1.242
H14	1.090	2.160	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2179	2.3858	2.3651	2.9167	2.9167	2.5298	3.1015	3.1015	3.2977	2.6117	3.9509	2.6117	3.9509
C2	1.2179		1.5060	1.4882	2.5661	2.5661	2.1466	2.1447	2.1447	2.2027	2.6845	3.4635	2.6845	3.4635
C3	2.3858	1.5060		2.5466	3.8506	3.8506	1.0941	1.1001	1.1001	2.6741	4.0565	4.5604	4.0565	4.5604
C4	2.3651	1.4882	2.5466		1.5180	1.5180	3.4731	2.8059	2.8059	1.0896	2.2136	2.2319	2.2136	2.2319
C5	2.9167	2.5661	3.8506	1.5180		1.4854	4.6525	4.2874	3.9696	2.2390	1.0889	1.0886	2.2081	2.2268
C6	2.9167	2.5661	3.8506	1.5180	1.4854		4.6525	3.9696	4.2874	2.2390	2.2081	2.2268	1.0889	1.0886
H7	2.5298	2.1466	1.0941	3.4731	4.6525	4.6525		1.7980	1.7980	3.7442	4.6545	5.4473	4.6545	5.4473
H8	3.1015	2.1447	1.1001	2.8059	4.2874	3.9696	1.7980		1.7665	2.6667	4.7034	4.9410	4.2112	4.4638
H9	3.1015	2.1447	1.1001	2.8059	3.9696	4.2874	1.7980	1.7665		2.6667	4.2112	4.4638	4.7034	4.9410
H10	3.2977	2.2027	2.6741	1.0896	2.2390	2.2390	3.7442	2.6667	2.6667		3.1030	2.5111	3.1030	2.5111
H11	2.6117	2.6845	4.0565	2.2136	1.0889	2.2081	4.6545	4.7034	4.2112	3.1030		1.8483	2.4842	3.1188
H12	3.9509	3.4635	4.5604	2.2319	1.0886	2.2268	5.4473	4.9410	4.4638	2.5111	1.8483		3.1188	2.5403
H13	2.6117	2.6845	4.0565	2.2136	2.2081	1.0889	4.6545	4.2112	4.7034	3.1030	2.4842	3.1188		1.8483
H14	3.9509	3.4635	4.5604	2.2319	2.2268	1.0886	5.4473	4.4638	4.9410	2.5111	3.1188	2.5403	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.944	O1	C2	C4	121.527
C2	C3	H7	110.294	C2	C3	H8	109.778
C2	C3	H9	109.778	C2	C4	C5	117.207
C2	C4	C6	117.207	C2	C4	H10	116.556
C3	C2	C4	116.528	C4	C5	C6	60.707
C4	C5	H11	115.249	C4	C5	H12	116.838
C4	C6	C5	60.707	C4	C6	H13	115.249
C4	C6	H14	116.838	C5	C4	C6	58.587
C5	C4	H10	117.382	C5	C6	H13	117.298
C5	C6	H14	118.979	C6	C4	H10	117.382
C6	C5	H11	117.298	C6	C5	H12	118.979
H7	C3	H8	110.061	H7	C3	H9	110.061
H8	C3	H9	106.806	H11	C5	H12	116.169
H13	C6	H14	116.169

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-0.617
2	C	-0.178
3	C	0.363
4	C	1.335
5	C	0.867
6	C	0.867
7	H	-0.183
8	H	0.027
9	H	0.027
10	H	-0.641
11	H	-0.436
12	H	-0.498
13	H	-0.436
14	H	-0.498

	x	y	z	Total
	2.987	0.021	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	9.007	0.143	0.000
y	0.143	11.078	0.000
z	0.000	0.000	8.002

<r²>	167.912
(<r²>)^1/2	12.958

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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