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	hartrees
Energy at 0K	-270.438989
Energy at 298.15K	-270.447424
HF Energy	-270.438989
Nuclear repulsion energy	228.301871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3146	8.13
2	A'	3091	3074	13.05
3	A'	3074	3057	12.16
4	A'	3064	3047	12.57
5	A'	2956	2940	4.02
6	A'	1706	1697	104.22
7	A'	1437	1429	5.12
8	A'	1428	1420	11.24
9	A'	1354	1347	79.27
10	A'	1334	1327	8.46
11	A'	1184	1177	16.60
12	A'	1148	1142	80.42
13	A'	1076	1070	14.95
14	A'	1028	1023	8.78
15	A'	931	926	60.82
16	A'	879	875	13.03
17	A'	784	780	3.20
18	A'	723	719	0.16
19	A'	569	566	6.88
20	A'	361	359	4.25
21	A'	231	230	3.93
22	A"	3148	3131	0.27
23	A"	3064	3047	18.06
24	A"	3010	2994	10.10
25	A"	1440	1432	6.16
26	A"	1415	1408	2.07
27	A"	1179	1173	0.10
28	A"	1096	1090	0.96
29	A"	1057	1051	0.88
30	A"	1015	1010	3.56
31	A"	838	833	0.60
32	A"	791	786	2.17
33	A"	585	582	0.94
34	A"	247	245	0.32
35	A"	144	144	0.09
36	A"	66	66	1.74

Atom	x (Å)	y (Å)	z (Å)
O1	-1.497	-0.564	0.000
C2	-0.286	-0.764	0.000
C3	0.304	-2.175	0.000
C4	0.701	0.369	0.000
C5	0.304	1.651	0.750
C6	0.304	1.651	-0.750
H7	-0.501	-2.921	0.000
H8	0.947	-2.321	-0.885
H9	0.947	-2.321	0.885
H10	1.758	0.097	0.000
H11	-0.664	1.615	1.251
H12	1.095	2.180	1.282
H13	-0.664	1.615	-1.251
H14	1.095	2.180	-1.282

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2271	2.4157	2.3876	2.9513	2.9513	2.5579	3.1366	3.1366	3.3211	2.6470	3.9862	2.6470	3.9862
C2	1.2271		1.5296	1.5020	2.5961	2.5961	2.1677	2.1742	2.1742	2.2177	2.7139	3.4948	2.7139	3.4948
C3	2.4157	1.5296		2.5746	3.8988	3.8988	1.0972	1.1034	1.1034	2.6979	4.1066	4.6081	4.1066	4.6081
C4	2.3876	1.5020	2.5746		1.5377	1.5377	3.5021	2.8420	2.8420	1.0911	2.2321	2.2535	2.2321	2.2535
C5	2.9513	2.5961	3.8988	1.5377		1.4993	4.7020	4.3430	4.0260	2.2563	1.0906	1.0905	2.2229	2.2433
C6	2.9513	2.5961	3.8988	1.5377	1.4993		4.7020	4.0260	4.3430	2.2563	2.2229	2.2433	1.0906	1.0905
H7	2.5579	2.1677	1.0972	3.5021	4.7020	4.7020		1.7996	1.7996	3.7699	4.7076	5.4960	4.7076	5.4960
H8	3.1366	2.1742	1.1034	2.8420	4.3430	4.0260	1.7996		1.7695	2.6999	4.7589	4.9973	4.2683	4.5208
H9	3.1366	2.1742	1.1034	2.8420	4.0260	4.3430	1.7996	1.7695		2.6999	4.2683	4.5208	4.7589	4.9973
H10	3.3211	2.2177	2.6979	1.0911	2.2563	2.2563	3.7699	2.6999	2.6999		3.1200	2.5336	3.1200	2.5336
H11	2.6470	2.7139	4.1066	2.2321	1.0906	2.2229	4.7076	4.7589	4.2683	3.1200		1.8481	2.5025	3.1352
H12	3.9862	3.4948	4.6081	2.2535	1.0905	2.2433	5.4960	4.9973	4.5208	2.5336	1.8481		3.1352	2.5632
H13	2.6470	2.7139	4.1066	2.2321	2.2229	1.0906	4.7076	4.2683	4.7589	3.1200	2.5025	3.1352		1.8481
H14	3.9862	3.4948	4.6081	2.2535	2.2433	1.0905	5.4960	4.5208	4.9973	2.5336	3.1352	2.5632	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.016	O1	C2	C4	121.729
C2	C3	H7	110.141	C2	C3	H8	110.280
C2	C3	H9	110.280	C2	C4	C5	117.306
C2	C4	C6	117.306	C2	C4	H10	116.681
C3	C2	C4	116.256	C4	C5	C6	60.822
C4	C5	H11	115.209	C4	C5	H12	117.040
C4	C6	C5	60.822	C4	C6	H13	115.209
C4	C6	H14	117.040	C5	C4	C6	58.355
C5	C4	H10	117.245	C5	C6	H13	117.382
C5	C6	H14	119.196	C6	C4	H10	117.245
C6	C5	H11	117.382	C6	C5	H12	119.196
H7	C3	H8	109.731	H7	C3	H9	109.731
H8	C3	H9	106.615	H11	C5	H12	115.838
H13	C6	H14	115.838

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.294
2	C	0.365
3	C	-0.449
4	C	-0.060
5	C	-0.215
6	C	-0.215
7	H	0.122
8	H	0.124
9	H	0.124
10	H	0.061
11	H	0.120
12	H	0.099
13	H	0.120
14	H	0.099

	x	y	z	Total
	2.591	0.074	0.000	2.592
CHELPG
AIM
ESP

	x	y	z
x	8.073	0.254	0.000
y	0.254	10.151	0.000
z	0.000	0.000	6.919

<r²>	170.839
(<r²>)^1/2	13.071

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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