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	hartrees
Energy at 0K	-270.262717
Energy at 298.15K	-270.271394
HF Energy	-269.975153
Nuclear repulsion energy	230.343742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3293	5.86
2	A'	3217	3217	10.20
3	A'	3208	3208	8.95
4	A'	3191	3191	9.21
5	A'	3081	3081	3.14
6	A'	1781	1781	99.71
7	A'	1528	1528	9.96
8	A'	1502	1502	11.32
9	A'	1443	1443	100.58
10	A'	1409	1409	7.51
11	A'	1244	1244	10.69
12	A'	1215	1215	83.30
13	A'	1128	1128	12.35
14	A'	1089	1089	10.80
15	A'	989	989	46.50
16	A'	936	936	15.34
17	A'	821	821	2.07
18	A'	764	764	0.16
19	A'	595	595	10.80
20	A'	376	376	4.25
21	A'	244	244	4.44
22	A"	3281	3281	0.48
23	A"	3189	3189	13.23
24	A"	3151	3151	9.10
25	A"	1513	1513	8.60
26	A"	1488	1488	2.44
27	A"	1235	1235	0.11
28	A"	1150	1150	1.74
29	A"	1115	1115	1.73
30	A"	1067	1067	4.09
31	A"	896	896	0.00
32	A"	847	847	4.28
33	A"	608	608	1.82
34	A"	261	261	0.44
35	A"	143	143	0.06
36	A"	73	73	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.550	0.000
C2	-0.275	-0.757	0.000
C3	0.298	-2.158	0.000
C4	0.703	0.369	0.000
C5	0.298	1.630	0.744
C6	0.298	1.630	-0.744
H7	-0.510	-2.887	0.000
H8	0.930	-2.304	-0.879
H9	0.930	-2.304	0.879
H10	1.754	0.103	0.000
H11	-0.663	1.586	1.241
H12	1.077	2.167	1.268
H13	-0.663	1.586	-1.241
H14	1.077	2.167	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2248	2.3985	2.3709	2.9113	2.9113	2.5314	3.1098	3.1098	3.3013	2.6032	3.9427	2.6032	3.9427
C2	1.2248		1.5131	1.4918	2.5656	2.5656	2.1427	2.1494	2.1494	2.2039	2.6802	3.4628	2.6802	3.4628
C3	2.3985	1.5131		2.5589	3.8605	3.8605	1.0878	1.0932	1.0932	2.6893	4.0598	4.5743	4.0598	4.5743
C4	2.3709	1.4918	2.5589		1.5197	1.5197	3.4744	2.8232	2.8232	1.0834	2.2111	2.2323	2.2111	2.2323
C5	2.9113	2.5656	3.8605	1.5197		1.4874	4.6489	4.3032	3.9877	2.2374	1.0823	1.0823	2.2051	2.2233
C6	2.9113	2.5656	3.8605	1.5197	1.4874		4.6489	3.9877	4.3032	2.2374	2.2051	2.2233	1.0823	1.0823
H7	2.5314	2.1427	1.0878	3.4744	4.6489	4.6489		1.7848	1.7848	3.7503	4.6451	5.4475	4.6451	5.4475
H8	3.1098	2.1494	1.0932	2.8232	4.3032	3.9877	1.7848		1.7588	2.6922	4.7087	4.9629	4.2199	4.4912
H9	3.1098	2.1494	1.0932	2.8232	3.9877	4.3032	1.7848	1.7588		2.6922	4.2199	4.4912	4.7087	4.9629
H10	3.3013	2.2039	2.6893	1.0834	2.2374	2.2374	3.7503	2.6922	2.6922		3.0950	2.5153	3.0950	2.5153
H11	2.6032	2.6802	4.0598	2.2111	1.0823	2.2051	4.6451	4.7087	4.2199	3.0950		1.8347	2.4817	3.1080
H12	3.9427	3.4628	4.5743	2.2323	1.0823	2.2233	5.4475	4.9629	4.4912	2.5153	1.8347		3.1080	2.5359
H13	2.6032	2.6802	4.0598	2.2111	2.2051	1.0823	4.6451	4.2199	4.7087	3.0950	2.4817	3.1080		1.8347
H14	3.9427	3.4628	4.5743	2.2323	2.2233	1.0823	5.4475	4.4912	4.9629	2.5153	3.1080	2.5359	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.982	O1	C2	C4	121.255
C2	C3	H7	109.858	C2	C3	H8	110.072
C2	C3	H9	110.072	C2	C4	C5	116.840
C2	C4	C6	116.840	C2	C4	H10	116.808
C3	C2	C4	116.763	C4	C5	C6	60.702
C4	C5	H11	115.342	C4	C5	H12	117.174
C4	C6	C5	60.702	C4	C6	H13	115.342
C4	C6	H14	117.174	C5	C4	C6	58.595
C5	C4	H10	117.535	C5	C6	H13	117.348
C5	C6	H14	118.974	C6	C4	H10	117.535
C6	C5	H11	117.348	C6	C5	H12	118.974
H7	C3	H8	109.843	H7	C3	H9	109.843
H8	C3	H9	107.113	H11	C5	H12	115.904
H13	C6	H14	115.904

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

using model chemistry: B2PLYP/6-31G**

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	-0.461
2	C	0.442
3	C	-0.401
4	C	-0.190
5	C	-0.218
6	C	-0.218
7	H	0.140
8	H	0.132
9	H	0.132
10	H	0.108
11	H	0.145
12	H	0.122
13	H	0.145
14	H	0.122

	x	y	z	Total
	2.718	-0.001	0.000	2.718
CHELPG
AIM
ESP

	x	y	z
x	7.650	0.210	0.000
y	0.210	8.981	0.000
z	0.000	0.000	6.441

<r²>	167.976
(<r²>)^1/2	12.961

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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