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	hartrees
Energy at 0K	-267.838457
Energy at 298.15K	-267.847356
HF Energy	-267.325294
Nuclear repulsion energy	230.083420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3123	3.86
2	A'	3304	3074	3.48
3	A'	3258	3032	5.52
4	A'	3238	3013	9.89
5	A'	3132	2914	2.04
6	A'	1821	1694	62.75
7	A'	1587	1477	5.41
8	A'	1581	1471	12.22
9	A'	1499	1395	26.96
10	A'	1468	1366	74.15
11	A'	1255	1168	106.01
12	A'	1236	1150	2.53
13	A'	1177	1095	8.29
14	A'	1162	1081	11.18
15	A'	1027	956	42.32
16	A'	920	856	23.12
17	A'	859	799	1.94
18	A'	786	731	0.16
19	A'	610	568	9.45
20	A'	395	367	5.47
21	A'	261	242	5.27
22	A"	3341	3109	0.45
23	A"	3252	3026	8.57
24	A"	3190	2968	7.48
25	A"	1601	1490	12.44
26	A"	1561	1453	5.97
27	A"	1285	1196	0.02
28	A"	1222	1137	0.08
29	A"	1212	1128	7.46
30	A"	1148	1068	5.35
31	A"	962	896	0.63
32	A"	853	794	6.34
33	A"	665	619	1.62
34	A"	282	262	0.20
35	A"	157	146	0.13
36	A"	68	63	2.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.320	-0.854	0.000
C2	-0.091	-0.794	0.000
C3	0.789	-2.033	0.000
C4	0.618	0.516	0.000
C5	-0.091	1.645	0.753
C6	-0.091	1.645	-0.753
H7	0.159	-2.920	0.000
H8	1.431	-2.035	-0.884
H9	1.431	-2.035	0.884
H10	1.696	0.489	0.000
H11	-1.009	1.364	1.244
H12	0.525	2.365	1.269
H13	-1.009	1.364	-1.244
H14	0.525	2.365	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2307	2.4160	2.3739	2.8856	2.8856	2.5404	3.1211	3.1211	3.3011	2.5622	3.9218	2.5622	3.9218
C2	1.2307		1.5197	1.4900	2.5530	2.5530	2.1406	2.1531	2.1531	2.1992	2.6549	3.4599	2.6549	3.4599
C3	2.4160	1.5197		2.5556	3.8567	3.8567	1.0877	1.0924	1.0924	2.6804	4.0402	4.5857	4.0402	4.5857
C4	2.3739	1.4900	2.5556		1.5310	1.5310	3.4671	2.8200	2.8200	1.0776	2.2168	2.2443	2.2168	2.2443
C5	2.8856	2.5530	3.8567	1.5310		1.5063	4.6338	4.3059	3.9846	2.2571	1.0789	1.0787	2.2162	2.2330
C6	2.8856	2.5530	3.8567	1.5310	1.5063		4.6338	3.9846	4.3059	2.2571	2.2162	2.2330	1.0789	1.0787
H7	2.5404	2.1406	1.0877	3.4671	4.6338	4.6338		1.7838	1.7838	3.7394	4.6113	5.4479	4.6113	5.4479
H8	3.1211	2.1531	1.0924	2.8200	4.3059	3.9846	1.7838		1.7682	2.6877	4.6942	4.9819	4.1996	4.5091
H9	3.1211	2.1531	1.0924	2.8200	3.9846	4.3059	1.7838	1.7682		2.6877	4.1996	4.5091	4.6942	4.9819
H10	3.3011	2.1992	2.6804	1.0776	2.2571	2.2571	3.7394	2.6877	2.6877		3.1030	2.5495	3.1030	2.5495
H11	2.5622	2.6549	4.0402	2.2168	1.0789	2.2162	4.6113	4.6942	4.1996	3.1030		1.8325	2.4880	3.1099
H12	3.9218	3.4599	4.5857	2.2443	1.0787	2.2330	5.4479	4.9819	4.5091	2.5495	1.8325		3.1099	2.5376
H13	2.5622	2.6549	4.0402	2.2168	2.2162	1.0789	4.6113	4.1996	4.6942	3.1030	2.4880	3.1099		1.8325
H14	3.9218	3.4599	4.5857	2.2443	2.2330	1.0787	5.4479	4.5091	4.9819	2.5495	3.1099	2.5376	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.557	O1	C2	C4	121.213
C2	C3	H7	109.237	C2	C3	H8	109.955
C2	C3	H9	109.955	C2	C4	C5	115.357
C2	C4	C6	115.357	C2	C4	H10	116.949
C3	C2	C4	116.229	C4	C5	C6	60.532
C4	C5	H11	115.198	C4	C5	H12	117.578
C4	C6	C5	60.532	C4	C6	H13	115.198
C4	C6	H14	117.578	C5	C4	C6	58.937
C5	C4	H10	118.791	C5	C6	H13	117.061
C5	C6	H14	118.554	C6	C4	H10	118.791
C6	C5	H11	117.061	C6	C5	H12	118.554
H7	C3	H8	109.813	H7	C3	H9	109.813
H8	C3	H9	108.055	H11	C5	H12	116.281
H13	C6	H14	116.281

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

using model chemistry: CID/3-21G*

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

using model chemistry: CID/3-21G*

States and conformations

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