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	hartrees
Energy at 0K	-270.607562
Energy at 298.15K	-270.616171
HF Energy	-270.607562
Nuclear repulsion energy	230.046269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3121	12.62
2	A'	3161	3054	13.46
3	A'	3144	3038	14.73
4	A'	3132	3027	14.53
5	A'	3030	2928	4.60
6	A'	1777	1717	135.86
7	A'	1503	1452	9.35
8	A'	1483	1433	17.15
9	A'	1417	1370	106.85
10	A'	1392	1345	11.69
11	A'	1227	1186	15.47
12	A'	1194	1154	79.72
13	A'	1117	1079	16.64
14	A'	1058	1022	10.13
15	A'	969	937	57.34
16	A'	914	883	22.07
17	A'	816	789	2.75
18	A'	751	726	0.24
19	A'	593	573	9.63
20	A'	374	361	4.23
21	A'	240	232	4.06
22	A"	3215	3107	0.28
23	A"	3131	3025	21.64
24	A"	3083	2979	13.65
25	A"	1492	1442	10.98
26	A"	1467	1418	5.04
27	A"	1221	1179	0.29
28	A"	1129	1091	1.98
29	A"	1093	1056	1.89
30	A"	1057	1021	5.27
31	A"	877	847	0.38
32	A"	827	799	5.13
33	A"	606	586	1.63
34	A"	255	246	0.28
35	A"	143	138	0.07
36	A"	67	65	1.95

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.565	0.000
C2	-0.283	-0.760	0.000
C3	0.301	-2.159	0.000
C4	0.695	0.370	0.000
C5	0.301	1.640	0.744
C6	0.301	1.640	-0.744
H7	-0.500	-2.897	0.000
H8	0.936	-2.308	-0.879
H9	0.936	-2.308	0.879
H10	1.746	0.103	0.000
H11	-0.660	1.609	1.245
H12	1.088	2.166	1.271
H13	-0.660	1.609	-1.245
H14	1.088	2.166	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2144	2.3912	2.3687	2.9310	2.9310	2.5304	3.1078	3.1078	3.2962	2.6367	3.9595	2.6367	3.9595
C2	1.2144		1.5159	1.4941	2.5794	2.5794	2.1482	2.1580	2.1580	2.2050	2.7028	3.4726	2.7028	3.4726
C3	2.3912	1.5159		2.5593	3.8712	3.8712	1.0892	1.0951	1.0951	2.6843	4.0832	4.5767	4.0832	4.5767
C4	2.3687	1.4941	2.5593		1.5240	1.5240	3.4786	2.8290	2.8290	1.0847	2.2183	2.2357	2.2183	2.2357
C5	2.9310	2.5794	3.8712	1.5240		1.4877	4.6669	4.3160	4.0014	2.2375	1.0834	1.0839	2.2085	2.2262
C6	2.9310	2.5794	3.8712	1.5240	1.4877		4.6669	4.0014	4.3160	2.2375	2.2085	2.2262	1.0834	1.0839
H7	2.5304	2.1482	1.0892	3.4786	4.6669	4.6669		1.7841	1.7841	3.7479	4.6780	5.4570	4.6780	5.4570
H8	3.1078	2.1580	1.0951	2.8290	4.3160	4.0014	1.7841		1.7585	2.6912	4.7335	4.9670	4.2460	4.4946
H9	3.1078	2.1580	1.0951	2.8290	4.0014	4.3160	1.7841	1.7585		2.6912	4.2460	4.4946	4.7335	4.9670
H10	3.2962	2.2050	2.6843	1.0847	2.2375	2.2375	3.7479	2.6912	2.6912		3.0996	2.5116	3.0996	2.5116
H11	2.6367	2.7028	4.0832	2.2183	1.0834	2.2085	4.6780	4.7335	4.2460	3.0996		1.8343	2.4894	3.1132
H12	3.9595	3.4726	4.5767	2.2357	1.0839	2.2262	5.4570	4.9670	4.4946	2.5116	1.8343		3.1132	2.5416
H13	2.6367	2.7028	4.0832	2.2183	2.2085	1.0834	4.6780	4.2460	4.7335	3.0996	2.4894	3.1132		1.8343
H14	3.9595	3.4726	4.5767	2.2357	2.2262	1.0839	5.4570	4.4946	4.9670	2.5116	3.1132	2.5416	1.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.889	O1	C2	C4	121.634
C2	C3	H7	110.022	C2	C3	H8	110.441
C2	C3	H9	110.441	C2	C4	C5	117.443
C2	C4	C6	117.443	C2	C4	H10	116.636
C3	C2	C4	116.477	C4	C5	C6	60.783
C4	C5	H11	115.560	C4	C5	H12	117.024
C4	C6	C5	60.783	C4	C6	H13	115.560
C4	C6	H14	117.024	C5	C4	C6	58.433
C5	C4	H10	117.123	C5	C6	H13	117.536
C5	C6	H14	119.087	C6	C4	H10	117.123
C6	C5	H11	117.536	C6	C5	H12	119.087
H7	C3	H8	109.534	H7	C3	H9	109.534
H8	C3	H9	106.811	H11	C5	H12	115.639
H13	C6	H14	115.639

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

using model chemistry: B3LYP/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	-0.319
2	C	0.323
3	C	-0.699
4	C	-0.315
5	C	-0.399
6	C	-0.399
7	H	0.235
8	H	0.227
9	H	0.227
10	H	0.207
11	H	0.236
12	H	0.220
13	H	0.236
14	H	0.220

	x	y	z	Total
	2.803	0.063	0.000	2.804
CHELPG
AIM
ESP

	x	y	z
x	8.040	0.148	0.000
y	0.148	9.852	0.000
z	0.000	0.000	6.972

<r²>	169.151
(<r²>)^1/2	13.006

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

using model chemistry: B3LYP/6-311G*

States and conformations

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