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	hartrees
Energy at 0K	-269.768348
Energy at 298.15K	-269.777059
HF Energy	-268.853013
Nuclear repulsion energy	229.272875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3142	5.45
2	A'	3211	3072	7.75
3	A'	3197	3058	9.06
4	A'	3179	3042	7.87
5	A'	3070	2937	4.34
6	A'	1859	1778	108.62
7	A'	1519	1453	19.23
8	A'	1469	1405	11.94
9	A'	1443	1380	91.48
10	A'	1389	1329	6.29
11	A'	1238	1185	2.23
12	A'	1211	1159	77.91
13	A'	1120	1071	10.01
14	A'	1079	1032	7.59
15	A'	990	947	34.69
16	A'	945	905	9.56
17	A'	811	776	1.21
18	A'	761	728	0.25
19	A'	599	573	14.10
20	A'	375	359	3.82
21	A'	243	233	3.71
22	A"	3272	3130	0.44
23	A"	3174	3036	10.81
24	A"	3151	3014	9.07
25	A"	1480	1416	8.27
26	A"	1456	1393	2.58
27	A"	1214	1161	0.27
28	A"	1135	1086	1.69
29	A"	1102	1054	1.46
30	A"	1061	1015	2.24
31	A"	911	871	1.38
32	A"	844	807	4.66
33	A"	607	580	1.42
34	A"	266	255	0.36
35	A"	156	150	0.05
36	A"	67	64	1.51

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.555	0.000
C2	-0.284	-0.762	0.000
C3	0.299	-2.166	0.000
C4	0.704	0.372	0.000
C5	0.299	1.637	0.751
C6	0.299	1.637	-0.751
H7	-0.512	-2.911	0.000
H8	0.939	-2.306	-0.890
H9	0.939	-2.306	0.890
H10	1.765	0.101	0.000
H11	-0.674	1.597	1.252
H12	1.089	2.183	1.275
H13	-0.674	1.597	-1.252
H14	1.089	2.183	-1.275

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2156	2.4012	2.3748	2.9221	2.9221	2.5475	3.1172	3.1172	3.3131	2.6177	3.9665	2.6177	3.9665
C2	1.2156		1.5199	1.5045	2.5804	2.5804	2.1603	2.1610	2.1610	2.2241	2.6991	3.4907	2.6991	3.4907
C3	2.4012	1.5199		2.5699	3.8760	3.8760	1.1005	1.1054	1.1054	2.7004	4.0831	4.6001	4.0831	4.6001
C4	2.3748	1.5045	2.5699		1.5259	1.5259	3.5003	2.8313	2.8313	1.0948	2.2287	2.2479	2.2287	2.2479
C5	2.9221	2.5804	3.8760	1.5259		1.5018	4.6795	4.3180	3.9964	2.2521	1.0944	1.0944	2.2266	2.2421
C6	2.9221	2.5804	3.8760	1.5259	1.5018		4.6795	3.9964	4.3180	2.2521	2.2266	2.2421	1.0944	1.0944
H7	2.5475	2.1603	1.1005	3.5003	4.6795	4.6795		1.8061	1.8061	3.7758	4.6810	5.4890	4.6810	5.4890
H8	3.1172	2.1610	1.1054	2.8313	4.3180	3.9964	1.8061		1.7807	2.6963	4.7349	4.9856	4.2380	4.5073
H9	3.1172	2.1610	1.1054	2.8313	3.9964	4.3180	1.8061	1.7807		2.6963	4.2380	4.5073	4.7349	4.9856
H10	3.3131	2.2241	2.7004	1.0948	2.2521	2.2521	3.7758	2.6963	2.6963		3.1228	2.5325	3.1228	2.5325
H11	2.6177	2.6991	4.0831	2.2287	1.0944	2.2266	4.6810	4.7349	4.2380	3.1228		1.8577	2.5036	3.1361
H12	3.9665	3.4907	4.6001	2.2479	1.0944	2.2421	5.4890	4.9856	4.5073	2.5325	1.8577		3.1361	2.5498
H13	2.6177	2.6991	4.0831	2.2287	2.2266	1.0944	4.6810	4.2380	4.7349	3.1228	2.5036	3.1361		1.8577
H14	3.9665	3.4907	4.6001	2.2479	2.2421	1.0944	5.4890	4.5073	4.9856	2.5325	3.1361	2.5498	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.364	O1	C2	C4	121.269
C2	C3	H7	110.032	C2	C3	H8	109.803
C2	C3	H9	109.803	C2	C4	C5	116.750
C2	C4	C6	116.750	C2	C4	H10	116.787
C3	C2	C4	116.367	C4	C5	C6	60.522
C4	C5	H11	115.558	C4	C5	H12	117.196
C4	C6	C5	60.522	C4	C6	H13	115.558
C4	C6	H14	117.196	C5	C4	C6	58.957
C5	C4	H10	117.538	C5	C6	H13	117.239
C5	C6	H14	118.605	C6	C4	H10	117.538
C6	C5	H11	117.239	C6	C5	H12	118.605
H7	C3	H8	109.924	H7	C3	H9	109.924
H8	C3	H9	107.313	H11	C5	H12	116.150
H13	C6	H14	116.150

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

using model chemistry: CCD/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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: CCD/cc-pVDZ

States and conformations

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