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	hartrees
Energy at 0K	-270.477533
Energy at 298.15K	-270.486016
HF Energy	-270.477533
Nuclear repulsion energy	229.866753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3137	8.41
2	A'	3118	3070	12.28
3	A'	3096	3049	13.43
4	A'	3087	3039	13.87
5	A'	2977	2932	4.94
6	A'	1702	1676	146.69
7	A'	1457	1435	8.45
8	A'	1435	1413	15.44
9	A'	1376	1355	94.65
10	A'	1344	1324	15.24
11	A'	1201	1183	10.98
12	A'	1161	1143	85.89
13	A'	1087	1070	16.42
14	A'	1028	1012	9.17
15	A'	945	930	71.06
16	A'	905	891	10.08
17	A'	796	784	3.56
18	A'	731	720	0.37
19	A'	578	569	6.84
20	A'	371	365	4.18
21	A'	237	234	4.24
22	A"	3171	3122	0.38
23	A"	3086	3039	19.72
24	A"	3034	2988	9.75
25	A"	1446	1424	8.26
26	A"	1431	1409	3.42
27	A"	1188	1170	0.40
28	A"	1100	1084	1.65
29	A"	1065	1048	1.78
30	A"	1022	1006	3.28
31	A"	854	841	0.07
32	A"	821	808	4.55
33	A"	589	580	0.94
34	A"	250	247	0.39
35	A"	127	125	0.00
36	A"	52	51	1.80

Atom	x (Å)	y (Å)	z (Å)
O1	-1.496	-0.570	0.000
C2	-0.288	-0.759	0.000
C3	0.307	-2.154	0.000
C4	0.689	0.368	0.000
C5	0.307	1.640	0.743
C6	0.307	1.640	-0.743
H7	-0.484	-2.905	0.000
H8	0.947	-2.287	-0.880
H9	0.947	-2.287	0.880
H10	1.739	0.094	0.000
H11	-0.656	1.614	1.242
H12	1.103	2.155	1.269
H13	-0.656	1.614	-1.242
H14	1.103	2.155	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2219	2.3991	2.3774	2.9468	2.9468	2.5442	3.1128	3.1128	3.3022	2.6493	3.9733	2.6493	3.9733
C2	1.2219		1.5163	1.4915	2.5808	2.5808	2.1546	2.1530	2.1530	2.1996	2.7035	3.4692	2.7035	3.4692
C3	2.3991	1.5163		2.5502	3.8656	3.8656	1.0906	1.0968	1.0968	2.6654	4.0821	4.5614	4.0821	4.5614
C4	2.3774	1.4915	2.5502		1.5221	1.5221	3.4763	2.8082	2.8082	1.0851	2.2147	2.2306	2.2147	2.2306
C5	2.9468	2.5808	3.8656	1.5221		1.4858	4.6723	4.2967	3.9808	2.2347	1.0845	1.0845	2.2063	2.2244
C6	2.9468	2.5808	3.8656	1.5221	1.4858		4.6723	3.9808	4.2967	2.2347	2.2063	2.2244	1.0845	1.0845
H7	2.5442	2.1546	1.0906	3.4763	4.6723	4.6723		1.7906	1.7906	3.7330	4.6893	5.4521	4.6893	5.4521
H8	3.1128	2.1530	1.0968	2.8082	4.2967	3.9808	1.7906		1.7603	2.6587	4.7210	4.9363	4.2325	4.4608
H9	3.1128	2.1530	1.0968	2.8082	3.9808	4.2967	1.7906	1.7603		2.6587	4.2325	4.4608	4.7210	4.9363
H10	3.3022	2.1996	2.6654	1.0851	2.2347	2.2347	3.7330	2.6587	2.6587		3.0965	2.5023	3.0965	2.5023
H11	2.6493	2.7035	4.0821	2.2147	1.0845	2.2063	4.6893	4.7210	4.2325	3.0965		1.8400	2.4848	3.1134
H12	3.9733	3.4692	4.5614	2.2306	1.0845	2.2244	5.4521	4.9363	4.4608	2.5023	1.8400		3.1134	2.5386
H13	2.6493	2.7035	4.0821	2.2147	2.2063	1.0845	4.6893	4.2325	4.7210	3.0965	2.4848	3.1134		1.8400
H14	3.9733	3.4692	4.5614	2.2306	2.2244	1.0845	5.4521	4.4608	4.9363	2.5023	3.1134	2.5386	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.996	O1	C2	C4	122.054
C2	C3	H7	110.415	C2	C3	H8	109.919
C2	C3	H9	109.919	C2	C4	C5	117.818
C2	C4	C6	117.818	C2	C4	H10	116.341
C3	C2	C4	115.950	C4	C5	C6	60.787
C4	C5	H11	115.322	C4	C5	H12	116.681
C4	C6	C5	60.787	C4	C6	H13	115.322
C4	C6	H14	116.681	C5	C4	C6	58.427
C5	C4	H10	116.996	C5	C6	H13	117.427
C5	C6	H14	119.037	C6	C4	H10	116.996
C6	C5	H11	117.427	C6	C5	H12	119.037
H7	C3	H8	109.893	H7	C3	H9	109.893
H8	C3	H9	106.734	H11	C5	H12	116.062
H13	C6	H14	116.062

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.835
2	C	0.759
3	C	-0.378
4	C	0.275
5	C	-0.567
6	C	-0.567
7	H	0.122
8	H	0.155
9	H	0.155
10	H	0.208
11	H	0.200
12	H	0.136
13	H	0.200
14	H	0.136

	x	y	z	Total
	2.926	0.134	0.000	2.929
CHELPG
AIM
ESP

	x	y	z
x	9.320	0.172	0.000
y	0.172	11.700	0.000
z	0.000	0.000	8.217

<r²>	169.232
(<r²>)^1/2	13.009

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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