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	hartrees
Energy at 0K	-270.261895
Energy at 298.15K	-270.270503
HF Energy	-270.261895
Nuclear repulsion energy	230.555450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3146	3.78
2	A'	3198	3075	8.48
3	A'	3187	3065	8.73
4	A'	3163	3042	9.53
5	A'	3051	2934	2.42
6	A'	1792	1724	155.53
7	A'	1488	1431	23.02
8	A'	1435	1380	24.78
9	A'	1420	1365	105.32
10	A'	1354	1302	19.91
11	A'	1234	1187	0.83
12	A'	1197	1151	76.98
13	A'	1104	1062	14.44
14	A'	1044	1004	10.01
15	A'	971	934	50.60
16	A'	943	907	7.86
17	A'	803	772	2.41
18	A'	757	728	0.25
19	A'	594	571	11.09
20	A'	374	359	4.40
21	A'	235	226	4.73
22	A"	3258	3133	0.48
23	A"	3161	3039	12.83
24	A"	3127	3006	5.84
25	A"	1446	1391	9.74
26	A"	1435	1380	5.63
27	A"	1196	1150	0.38
28	A"	1111	1069	2.08
29	A"	1071	1030	1.56
30	A"	1033	994	3.81
31	A"	886	852	1.31
32	A"	837	804	4.67
33	A"	599	576	1.00
34	A"	251	241	0.42
35	A"	144	138	0.01
36	A"	62	59	2.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.559	0.000
C2	-0.280	-0.758	0.000
C3	0.299	-2.148	0.000
C4	0.695	0.367	0.000
C5	0.299	1.630	0.743
C6	0.299	1.630	-0.743
H7	-0.503	-2.893	0.000
H8	0.940	-2.284	-0.883
H9	0.940	-2.284	0.883
H10	1.751	0.097	0.000
H11	-0.668	1.592	1.243
H12	1.091	2.160	1.270
H13	-0.668	1.592	-1.243
H14	1.091	2.160	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2177	2.3859	2.3655	2.9180	2.9180	2.5303	3.1013	3.1013	3.2978	2.6146	3.9525	2.6146	3.9525
C2	1.2177		1.5061	1.4887	2.5667	2.5667	2.1469	2.1445	2.1445	2.2028	2.6865	3.4644	2.6865	3.4644
C3	2.3859	1.5061		2.5465	3.8506	3.8506	1.0942	1.1002	1.1002	2.6732	4.0583	4.5604	4.0583	4.5604
C4	2.3655	1.4887	2.5465		1.5177	1.5177	3.4734	2.8054	2.8054	1.0897	2.2142	2.2320	2.2142	2.2320
C5	2.9180	2.5667	3.8506	1.5177		1.4859	4.6531	4.2868	3.9688	2.2387	1.0890	1.0887	2.2089	2.2269
C6	2.9180	2.5667	3.8506	1.5177	1.4859		4.6531	3.9688	4.2868	2.2387	2.2089	2.2269	1.0890	1.0887
H7	2.5303	2.1469	1.0942	3.4734	4.6531	4.6531		1.7982	1.7982	3.7435	4.6570	5.4480	4.6570	5.4480
H8	3.1013	2.1445	1.1002	2.8054	4.2868	3.9688	1.7982		1.7669	2.6653	4.7045	4.9403	4.2119	4.4630
H9	3.1013	2.1445	1.1002	2.8054	3.9688	4.2868	1.7982	1.7669		2.6653	4.2119	4.4630	4.7045	4.9403
H10	3.2978	2.2028	2.6732	1.0897	2.2387	2.2387	3.7435	2.6653	2.6653		3.1035	2.5111	3.1035	2.5111
H11	2.6146	2.6865	4.0583	2.2142	1.0890	2.2089	4.6570	4.7045	4.2119	3.1035		1.8481	2.4857	3.1191
H12	3.9525	3.4644	4.5604	2.2320	1.0887	2.2269	5.4480	4.9403	4.4630	2.5111	1.8481		3.1191	2.5398
H13	2.6146	2.6865	4.0583	2.2142	2.2089	1.0890	4.6570	4.2119	4.7045	3.1035	2.4857	3.1191		1.8481
H14	3.9525	3.4644	4.5604	2.2320	2.2269	1.0887	5.4480	4.4630	4.9403	2.5111	3.1191	2.5398	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.960	O1	C2	C4	121.546
C2	C3	H7	110.301	C2	C3	H8	109.754
C2	C3	H9	109.754	C2	C4	C5	117.240
C2	C4	C6	117.240	C2	C4	H10	116.515
C3	C2	C4	116.494	C4	C5	C6	60.692
C4	C5	H11	115.315	C4	C5	H12	116.853
C4	C6	C5	60.692	C4	C6	H13	115.315
C4	C6	H14	116.853	C5	C4	C6	58.616
C5	C4	H10	117.375	C5	C6	H13	117.327
C5	C6	H14	118.947	C6	C4	H10	117.375
C6	C5	H11	117.327	C6	C5	H12	118.947
H7	C3	H8	110.065	H7	C3	H9	110.065
H8	C3	H9	106.840	H11	C5	H12	116.133
H13	C6	H14	116.133

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

using model chemistry: PBE1PBE/aug-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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Number	Element	Mulliken
1	O	-0.639
2	C	-0.134
3	C	0.316
4	C	1.293
5	C	0.847
6	C	0.847
7	H	-0.170
8	H	0.041
9	H	0.041
10	H	-0.628
11	H	-0.423
12	H	-0.484
13	H	-0.423
14	H	-0.484

	x	y	z	Total
	2.984	0.019	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	8.985	0.141	0.000
y	0.141	11.047	0.000
z	0.000	0.000	7.988

<r²>	167.943
(<r²>)^1/2	12.959

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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