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	hartrees
Energy at 0K	-269.875729
Energy at 298.15K	-269.884520
HF Energy	-268.920923
Nuclear repulsion energy	230.709890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3118	6.84
2	A'	3223	3056	7.73
3	A'	3193	3027	11.07
4	A'	3188	3022	9.25
5	A'	3073	2913	4.24
6	A'	1840	1744	123.17
7	A'	1543	1463	9.91
8	A'	1502	1424	10.76
9	A'	1457	1381	87.31
10	A'	1421	1347	6.91
11	A'	1253	1188	17.23
12	A'	1221	1158	70.67
13	A'	1145	1086	9.03
14	A'	1122	1063	9.26
15	A'	999	947	43.38
16	A'	939	890	16.68
17	A'	835	791	1.04
18	A'	768	728	0.46
19	A'	608	576	13.00
20	A'	382	362	3.50
21	A'	247	234	3.73
22	A"	3276	3105	0.41
23	A"	3184	3019	12.66
24	A"	3143	2979	10.46
25	A"	1507	1429	8.07
26	A"	1501	1423	2.97
27	A"	1246	1181	0.35
28	A"	1169	1109	2.10
29	A"	1142	1083	2.66
30	A"	1081	1025	1.02
31	A"	919	871	0.18
32	A"	862	818	7.20
33	A"	616	584	2.37
34	A"	272	258	0.55
35	A"	151	144	0.00
36	A"	70	67	1.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.561	0.000
C2	-0.287	-0.759	0.000
C3	0.302	-2.151	0.000
C4	0.692	0.370	0.000
C5	0.302	1.630	0.745
C6	0.302	1.630	-0.745
H7	-0.493	-2.894	0.000
H8	0.935	-2.284	-0.881
H9	0.935	-2.284	0.881
H10	1.739	0.098	0.000
H11	-0.659	1.607	1.240
H12	1.090	2.160	1.262
H13	-0.659	1.607	-1.240
H14	1.090	2.160	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2112	2.3903	2.3641	2.9214	2.9214	2.5339	3.0964	3.0964	3.2870	2.6293	3.9504	2.6293	3.9504
C2	1.2112		1.5123	1.4936	2.5702	2.5702	2.1450	2.1438	2.1438	2.1992	2.6968	3.4647	2.6968	3.4647
C3	2.3903	1.5123		2.5512	3.8538	3.8538	1.0879	1.0928	1.0928	2.6690	4.0729	4.5604	4.0729	4.5604
C4	2.3641	1.4936	2.5512		1.5145	1.5145	3.4719	2.8068	2.8068	1.0818	2.2117	2.2257	2.2117	2.2257
C5	2.9214	2.5702	3.8538	1.5145		1.4903	4.6527	4.2849	3.9667	2.2280	1.0812	1.0810	2.2054	2.2203
C6	2.9214	2.5702	3.8538	1.5145	1.4903		4.6527	3.9667	4.2849	2.2280	2.2054	2.2203	1.0812	1.0810
H7	2.5339	2.1450	1.0879	3.4719	4.6527	4.6527		1.7855	1.7855	3.7324	4.6715	5.4437	4.6715	5.4437
H8	3.0964	2.1438	1.0928	2.8068	4.2849	3.9667	1.7855		1.7619	2.6637	4.7095	4.9355	4.2204	4.4624
H9	3.0964	2.1438	1.0928	2.8068	3.9667	4.2849	1.7855	1.7619		2.6637	4.2204	4.4624	4.7095	4.9355
H10	3.2870	2.1992	2.6690	1.0818	2.2280	2.2280	3.7324	2.6637	2.6637		3.0924	2.5024	3.0924	2.5024
H11	2.6293	2.6968	4.0729	2.2117	1.0812	2.2054	4.6715	4.7095	4.2204	3.0924		1.8344	2.4792	3.1019
H12	3.9504	3.4647	4.5604	2.2257	1.0810	2.2203	5.4437	4.9355	4.4624	2.5024	1.8344		3.1019	2.5236
H13	2.6293	2.6968	4.0729	2.2117	2.2054	1.0812	4.6715	4.2204	4.7095	3.0924	2.4792	3.1019		1.8344
H14	3.9504	3.4647	4.5604	2.2257	2.2203	1.0810	5.4437	4.4624	4.9355	2.5024	3.1019	2.5236	1.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.336	O1	C2	C4	121.511
C2	C3	H7	110.097	C2	C3	H8	109.709
C2	C3	H9	109.709	C2	C4	C5	117.393
C2	C4	C6	117.393	C2	C4	H10	116.369
C3	C2	C4	116.153	C4	C5	C6	60.527
C4	C5	H11	115.874	C4	C5	H12	117.098
C4	C6	C5	60.527	C4	C6	H13	115.874
C4	C6	H14	117.098	C5	C4	C6	58.947
C5	C4	H10	117.247	C5	C6	H13	117.215
C5	C6	H14	118.551	C6	C4	H10	117.247
C6	C5	H11	117.215	C6	C5	H12	118.551
H7	C3	H8	109.926	H7	C3	H9	109.926
H8	C3	H9	107.432	H11	C5	H12	116.076
H13	C6	H14	116.076

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

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