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	hartrees
Energy at 0K	-270.248410
Energy at 298.15K	-270.257028
HF Energy	-270.248410
Nuclear repulsion energy	230.635501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3128	2.95
2	A'	3203	3059	8.20
3	A'	3194	3051	7.61
4	A'	3171	3029	9.05
5	A'	3062	2925	2.59
6	A'	1809	1728	161.75
7	A'	1504	1437	18.90
8	A'	1464	1399	16.49
9	A'	1431	1367	121.63
10	A'	1380	1318	18.86
11	A'	1241	1186	2.00
12	A'	1205	1151	86.18
13	A'	1116	1067	16.83
14	A'	1063	1016	11.88
15	A'	979	935	51.59
16	A'	946	904	12.27
17	A'	813	777	2.54
18	A'	762	728	0.33
19	A'	597	570	10.03
20	A'	376	359	4.09
21	A'	236	225	4.77
22	A"	3262	3116	0.61
23	A"	3169	3028	11.69
24	A"	3135	2995	5.38
25	A"	1476	1410	12.64
26	A"	1454	1389	5.15
27	A"	1212	1158	0.36
28	A"	1126	1076	2.71
29	A"	1095	1046	3.05
30	A"	1051	1004	4.78
31	A"	892	852	0.54
32	A"	848	810	6.12
33	A"	605	578	1.34
34	A"	255	243	0.31
35	A"	136	130	0.02
36	A"	67	64	2.24

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.559	0.000
C2	-0.278	-0.757	0.000
C3	0.299	-2.150	0.000
C4	0.695	0.369	0.000
C5	0.299	1.631	0.742
C6	0.299	1.631	-0.742
H7	-0.503	-2.889	0.000
H8	0.936	-2.292	-0.881
H9	0.936	-2.292	0.881
H10	1.748	0.099	0.000
H11	-0.665	1.595	1.240
H12	1.087	2.159	1.269
H13	-0.665	1.595	-1.240
H14	1.087	2.159	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2189	2.3868	2.3662	2.9183	2.9183	2.5263	3.1018	3.1018	3.2953	2.6160	3.9494	2.6160	3.9494
C2	1.2189		1.5072	1.4888	2.5665	2.5665	2.1433	2.1464	2.1464	2.1996	2.6867	3.4613	2.6867	3.4613
C3	2.3868	1.5072		2.5496	3.8526	3.8526	1.0906	1.0962	1.0962	2.6750	4.0603	4.5604	4.0603	4.5604
C4	2.3662	1.4888	2.5496		1.5166	1.5166	3.4712	2.8136	2.8136	1.0865	2.2115	2.2289	2.2115	2.2289
C5	2.9183	2.5665	3.8526	1.5166		1.4838	4.6498	4.2931	3.9772	2.2352	1.0858	1.0855	2.2043	2.2232
C6	2.9183	2.5665	3.8526	1.5166	1.4838		4.6498	3.9772	4.2931	2.2352	2.2043	2.2232	1.0858	1.0855
H7	2.5263	2.1433	1.0906	3.4712	4.6498	4.6498		1.7894	1.7894	3.7407	4.6545	5.4426	4.6545	5.4426
H8	3.1018	2.1464	1.0962	2.8136	4.2931	3.9772	1.7894		1.7611	2.6746	4.7085	4.9456	4.2192	4.4712
H9	3.1018	2.1464	1.0962	2.8136	3.9772	4.2931	1.7894	1.7611		2.6746	4.2192	4.4712	4.7085	4.9456
H10	3.2953	2.1996	2.6750	1.0865	2.2352	2.2352	3.7407	2.6746	2.6746		3.0978	2.5080	3.0978	2.5080
H11	2.6160	2.6867	4.0603	2.2115	1.0858	2.2043	4.6545	4.7085	4.2192	3.0978		1.8415	2.4802	3.1119
H12	3.9494	3.4613	4.5604	2.2289	1.0855	2.2232	5.4426	4.9456	4.4712	2.5080	1.8415		3.1119	2.5371
H13	2.6160	2.6867	4.0603	2.2115	2.2043	1.0858	4.6545	4.2192	4.7085	3.0978	2.4802	3.1119		1.8415
H14	3.9494	3.4613	4.5604	2.2289	2.2232	1.0855	5.4426	4.4712	4.9456	2.5080	3.1119	2.5371	1.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.857	O1	C2	C4	121.506
C2	C3	H7	110.151	C2	C3	H8	110.058
C2	C3	H9	110.058	C2	C4	C5	117.291
C2	C4	C6	117.291	C2	C4	H10	116.461
C3	C2	C4	116.637	C4	C5	C6	60.713
C4	C5	H11	115.384	C4	C5	H12	116.906
C4	C6	C5	60.713	C4	C6	H13	115.384
C4	C6	H14	116.906	C5	C4	C6	58.574
C5	C4	H10	117.381	C5	C6	H13	117.312
C5	C6	H14	119.024	C6	C4	H10	117.381
C6	C5	H11	117.312	C6	C5	H12	119.024
H7	C3	H8	109.819	H7	C3	H9	109.819
H8	C3	H9	106.882	H11	C5	H12	116.017
H13	C6	H14	116.017

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.455
2	C	0.280
3	C	-0.586
4	C	0.057
5	C	-0.400
6	C	-0.400
7	H	0.203
8	H	0.190
9	H	0.190
10	H	0.166
11	H	0.202
12	H	0.176
13	H	0.202
14	H	0.176

	x	y	z	Total
	3.063	0.053	0.000	3.064
CHELPG
AIM
ESP

	x	y	z
x	8.600	0.133	0.000
y	0.133	10.266	0.000
z	0.000	0.000	7.452

<r²>	167.960
(<r²>)^1/2	12.960

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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