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	hartrees
Energy at 0K	-49.006345
Energy at 298.15K	-49.014804
HF Energy	-49.006345
Nuclear repulsion energy	123.364860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3137	17.55
2	A'	3164	3056	20.37
3	A'	3160	3051	16.60
4	A'	3144	3036	17.27
5	A'	3043	2939	6.74
6	A'	1766	1706	160.91
7	A'	1492	1441	13.49
8	A'	1464	1414	15.80
9	A'	1412	1363	107.03
10	A'	1379	1331	8.95
11	A'	1215	1173	16.24
12	A'	1184	1144	78.06
13	A'	1098	1060	18.12
14	A'	1039	1004	11.91
15	A'	959	926	44.72
16	A'	904	873	29.70
17	A'	794	766	2.47
18	A'	743	717	0.44
19	A'	579	559	8.51
20	A'	363	350	4.08
21	A'	234	226	4.11
22	A"	3233	3123	0.22
23	A"	3140	3032	24.53
24	A"	3105	2998	21.29
25	A"	1476	1425	11.94
26	A"	1444	1394	2.89
27	A"	1191	1150	0.20
28	A"	1112	1074	3.59
29	A"	1064	1028	1.87
30	A"	1037	1001	7.46
31	A"	861	832	0.12
32	A"	811	784	7.40
33	A"	591	570	1.39
34	A"	248	240	0.13
35	A"	133	129	0.07
36	A"	66	63	2.22

Atom	x (Å)	y (Å)	z (Å)
O1	-1.506	-0.568	0.000
C2	-0.287	-0.766	0.000
C3	0.305	-2.182	0.000
C4	0.708	0.372	0.000
C5	0.305	1.656	0.756
C6	0.305	1.656	-0.756
H7	-0.502	-2.930	0.000
H8	0.946	-2.323	-0.889
H9	0.946	-2.323	0.889
H10	1.767	0.096	0.000
H11	-0.665	1.620	1.258
H12	1.103	2.188	1.282
H13	-0.665	1.620	-1.258
H14	1.103	2.188	-1.282

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2346	2.4253	2.4048	2.9656	2.9656	2.5666	3.1432	3.1432	3.3393	2.6596	4.0053	2.6596	4.0053
C2	1.2346		1.5350	1.5111	2.6050	2.6050	2.1750	2.1759	2.1759	2.2274	2.7230	3.5071	2.7230	3.5071
C3	2.4253	1.5350		2.5855	3.9119	3.9119	1.0997	1.1053	1.1053	2.7071	4.1202	4.6238	4.1202	4.6238
C4	2.4048	1.5111	2.5855		1.5440	1.5440	3.5164	2.8470	2.8470	1.0943	2.2418	2.2582	2.2418	2.2582
C5	2.9656	2.6050	3.9119	1.5440		1.5121	4.7174	4.3527	4.0320	2.2681	1.0927	1.0939	2.2354	2.2528
C6	2.9656	2.6050	3.9119	1.5440	1.5121		4.7174	4.0320	4.3527	2.2681	2.2354	2.2528	1.0927	1.0939
H7	2.5666	2.1750	1.0997	3.5164	4.7174	4.7174		1.8044	1.8044	3.7820	4.7232	5.5147	4.7232	5.5147
H8	3.1432	2.1759	1.1053	2.8470	4.3527	4.0320	1.8044		1.7780	2.7041	4.7692	5.0084	4.2748	4.5303
H9	3.1432	2.1759	1.1053	2.8470	4.0320	4.3527	1.8044	1.7780		2.7041	4.2748	4.5303	4.7692	5.0084
H10	3.3393	2.2274	2.7071	1.0943	2.2681	2.2681	3.7820	2.7041	2.7041		3.1338	2.5423	3.1338	2.5423
H11	2.6596	2.7230	4.1202	2.2418	1.0927	2.2354	4.7232	4.7692	4.2748	3.1338		1.8572	2.5152	3.1465
H12	4.0053	3.5071	4.6238	2.2582	1.0939	2.2528	5.5147	5.0084	4.5303	2.5423	1.8572		3.1465	2.5649
H13	2.6596	2.7230	4.1202	2.2418	2.2354	1.0927	4.7232	4.2748	4.7692	3.1338	2.5152	3.1465		1.8572
H14	4.0053	3.5071	4.6238	2.2582	2.2528	1.0939	5.5147	4.5303	5.0084	2.5423	3.1465	2.5649	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.879	O1	C2	C4	121.965
C2	C3	H7	110.188	C2	C3	H8	109.929
C2	C3	H9	109.929	C2	C4	C5	117.004
C2	C4	C6	117.004	C2	C4	H10	116.583
C3	C2	C4	116.155	C4	C5	C6	60.681
C4	C5	H11	115.410	C4	C5	H12	116.719
C4	C6	C5	60.681	C4	C6	H13	115.410
C4	C6	H14	116.719	C5	C4	C6	58.637
C5	C4	H10	117.548	C5	C6	H13	117.324
C5	C6	H14	118.765	C6	C4	H10	117.548
C6	C5	H11	117.324	C6	C5	H12	118.765
H7	C3	H8	109.829	H7	C3	H9	109.829
H8	C3	H9	107.085	H11	C5	H12	116.281
H13	C6	H14	116.281

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

using model chemistry: B3LYP/CEP-31G*

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	-0.099
2	C	-0.168
3	C	-0.425
4	C	-0.030
5	C	-0.457
6	C	-0.457
7	H	0.202
8	H	0.148
9	H	0.148
10	H	0.275
11	H	0.230
12	H	0.201
13	H	0.230
14	H	0.201

	x	y	z	Total
	2.995	0.114	0.000	2.997
CHELPG
AIM
ESP

	x	y	z
x	7.723	0.046	0.000
y	0.046	9.771	0.000
z	0.000	0.000	6.887

<r²>	140.736
(<r²>)^1/2	11.863

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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