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	hartrees
Energy at 0K	-270.503575
Energy at 298.15K	-270.512188
HF Energy	-270.503575
Nuclear repulsion energy	230.659157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3121	9.82
2	A'	3173	3054	12.27
3	A'	3160	3042	12.97
4	A'	3142	3025	13.02
5	A'	3039	2926	3.80
6	A'	1795	1728	139.93
7	A'	1500	1444	12.55
8	A'	1477	1422	18.13
9	A'	1422	1369	118.42
10	A'	1384	1333	15.15
11	A'	1235	1189	5.26
12	A'	1198	1153	86.37
13	A'	1116	1074	17.34
14	A'	1054	1014	10.86
15	A'	973	936	56.20
16	A'	933	898	14.12
17	A'	812	782	2.74
18	A'	757	729	0.25
19	A'	595	572	10.02
20	A'	373	359	4.17
21	A'	237	228	4.23
22	A"	3228	3107	0.35
23	A"	3139	3022	19.43
24	A"	3102	2986	10.83
25	A"	1486	1431	12.19
26	A"	1458	1403	6.17
27	A"	1217	1171	0.29
28	A"	1126	1084	2.34
29	A"	1086	1046	1.76
30	A"	1053	1014	6.36
31	A"	882	849	0.01
32	A"	841	810	6.05
33	A"	605	583	1.26
34	A"	253	244	0.22
35	A"	143	137	0.09
36	A"	67	65	2.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.479	-0.559	0.000
C2	-0.282	-0.757	0.000
C3	0.299	-2.151	0.000
C4	0.696	0.368	0.000
C5	0.299	1.632	0.742
C6	0.299	1.632	-0.742
H7	-0.501	-2.891	0.000
H8	0.935	-2.299	-0.879
H9	0.935	-2.299	0.879
H10	1.748	0.102	0.000
H11	-0.663	1.597	1.242
H12	1.085	2.161	1.269
H13	-0.663	1.597	-1.242
H14	1.085	2.161	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2130	2.3863	2.3636	2.9173	2.9173	2.5284	3.1028	3.1028	3.2936	2.6183	3.9474	2.6183	3.9474
C2	1.2130		1.5101	1.4904	2.5682	2.5682	2.1449	2.1523	2.1523	2.2042	2.6885	3.4633	2.6885	3.4633
C3	2.3863	1.5101		2.5500	3.8552	3.8552	1.0895	1.0954	1.0954	2.6788	4.0637	4.5631	4.0637	4.5631
C4	2.3636	1.4904	2.5500		1.5186	1.5186	3.4714	2.8183	2.8183	1.0854	2.2130	2.2311	2.2130	2.2311
C5	2.9173	2.5682	3.8552	1.5186		1.4838	4.6526	4.2997	3.9847	2.2342	1.0842	1.0845	2.2046	2.2231
C6	2.9173	2.5682	3.8552	1.5186	1.4838		4.6526	3.9847	4.2997	2.2342	2.2046	2.2231	1.0842	1.0845
H7	2.5284	2.1449	1.0895	3.4714	4.6526	4.6526		1.7849	1.7849	3.7436	4.6591	5.4449	4.6591	5.4449
H8	3.1028	2.1523	1.0954	2.8183	4.2997	3.9847	1.7849		1.7586	2.6831	4.7149	4.9528	4.2264	4.4795
H9	3.1028	2.1523	1.0954	2.8183	3.9847	4.2997	1.7849	1.7586		2.6831	4.2264	4.4795	4.7149	4.9528
H10	3.2936	2.2042	2.6788	1.0854	2.2342	2.2342	3.7436	2.6831	2.6831		3.0964	2.5079	3.0964	2.5079
H11	2.6183	2.6885	4.0637	2.2130	1.0842	2.2046	4.6591	4.7149	4.2264	3.0964		1.8368	2.4834	3.1109
H12	3.9474	3.4633	4.5631	2.2311	1.0845	2.2231	5.4449	4.9528	4.4795	2.5079	1.8368		3.1109	2.5383
H13	2.6183	2.6885	4.0637	2.2130	2.2046	1.0842	4.6591	4.2264	4.7149	3.0964	2.4834	3.1109		1.8368
H14	3.9474	3.4633	4.5631	2.2311	2.2231	1.0845	5.4449	4.4795	4.9528	2.5079	3.1109	2.5383	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.021	O1	C2	C4	121.592
C2	C3	H7	110.139	C2	C3	H8	110.374
C2	C3	H9	110.374	C2	C4	C5	117.191
C2	C4	C6	117.191	C2	C4	H10	116.810
C3	C2	C4	116.388	C4	C5	C6	60.756
C4	C5	H11	115.463	C4	C5	H12	117.002
C4	C6	C5	60.756	C4	C6	H13	115.463
C4	C6	H14	117.002	C5	C4	C6	58.488
C5	C4	H10	117.214	C5	C6	H13	117.452
C5	C6	H14	119.091	C6	C4	H10	117.214
C6	C5	H11	117.452	C6	C5	H12	119.091
H7	C3	H8	109.555	H7	C3	H9	109.555
H8	C3	H9	106.782	H11	C5	H12	115.768
H13	C6	H14	115.768

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

using model chemistry: B3PW91/6-311G*

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	-0.328
2	C	0.344
3	C	-0.743
4	C	-0.362
5	C	-0.420
6	C	-0.420
7	H	0.250
8	H	0.243
9	H	0.243
10	H	0.219
11	H	0.252
12	H	0.235
13	H	0.252
14	H	0.235

	x	y	z	Total
	2.821	0.037	0.000	2.821
CHELPG
AIM
ESP

	x	y	z
x	7.989	0.140	0.000
y	0.140	9.772	0.000
z	0.000	0.000	6.935

<r²>	167.882
(<r²>)^1/2	12.957

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

using model chemistry: B3PW91/6-311G*

States and conformations

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