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	hartrees
Energy at 0K	-270.433178
Energy at 298.15K	-270.441880
HF Energy	-270.433178
Nuclear repulsion energy	231.339294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3149	3.10
2	A'	3206	3082	8.23
3	A'	3199	3075	7.12
4	A'	3165	3043	8.16
5	A'	3064	2945	2.35
6	A'	1824	1753	134.43
7	A'	1491	1433	25.21
8	A'	1434	1379	20.76
9	A'	1415	1360	114.06
10	A'	1354	1302	11.66
11	A'	1242	1194	2.01
12	A'	1195	1148	78.17
13	A'	1108	1065	13.48
14	A'	1052	1012	10.96
15	A'	975	937	48.87
16	A'	949	913	2.29
17	A'	810	779	2.84
18	A'	762	732	0.19
19	A'	595	572	11.76
20	A'	376	361	4.44
21	A'	255	245	3.60
22	A"	3264	3137	0.72
23	A"	3163	3040	10.76
24	A"	3142	3020	5.27
25	A"	1447	1391	9.51
26	A"	1427	1371	4.76
27	A"	1197	1150	0.22
28	A"	1116	1073	2.23
29	A"	1080	1038	0.86
30	A"	1039	999	5.01
31	A"	901	866	1.02
32	A"	842	810	4.02
33	A"	603	580	0.83
34	A"	273	263	0.27
35	A"	148	143	0.18
36	A"	74	71	1.89

Atom	x (Å)	y (Å)	z (Å)
O1	-1.466	-0.538	0.000
C2	-0.271	-0.753	0.000
C3	0.290	-2.148	0.000
C4	0.708	0.367	0.000
C5	0.290	1.619	0.741
C6	0.290	1.619	-0.741
H7	-0.522	-2.880	0.000
H8	0.929	-2.297	-0.883
H9	0.929	-2.297	0.883
H10	1.765	0.104	0.000
H11	-0.678	1.556	1.236
H12	1.068	2.167	1.270
H13	-0.678	1.556	-1.236
H14	1.068	2.167	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2140	2.3825	2.3556	2.8791	2.8791	2.5250	3.0994	3.0994	3.2945	2.5562	3.9185	2.5562	3.9185
C2	1.2140		1.5041	1.4880	2.5476	2.5476	2.1424	2.1454	2.1454	2.2092	2.6500	3.4541	2.6500	3.4541
C3	2.3825	1.5041		2.5499	3.8395	3.8395	1.0937	1.0994	1.0994	2.6923	4.0230	4.5648	4.0230	4.5648
C4	2.3556	1.4880	2.5499		1.5136	1.5136	3.4730	2.8152	2.8152	1.0889	2.2050	2.2317	2.2050	2.2317
C5	2.8791	2.5476	3.8395	1.5136		1.4815	4.6319	4.2871	3.9704	2.2403	1.0893	1.0886	2.2017	2.2241
C6	2.8791	2.5476	3.8395	1.5136	1.4815		4.6319	3.9704	4.2871	2.2403	2.2017	2.2241	1.0893	1.0886
H7	2.5250	2.1424	1.0937	3.4730	4.6319	4.6319		1.7957	1.7957	3.7603	4.6078	5.4422	4.6078	5.4422
H8	3.0994	2.1454	1.0994	2.8152	4.2871	3.9704	1.7957		1.7653	2.6915	4.6811	4.9576	4.1893	4.4828
H9	3.0994	2.1454	1.0994	2.8152	3.9704	4.2871	1.7957	1.7653		2.6915	4.1893	4.4828	4.6811	4.9576
H10	3.2945	2.2092	2.6923	1.0889	2.2403	2.2403	3.7603	2.6915	2.6915		3.0989	2.5203	3.0989	2.5203
H11	2.5562	2.6500	4.0230	2.2050	1.0893	2.2017	4.6078	4.6811	4.1893	3.0989		1.8505	2.4712	3.1143
H12	3.9185	3.4541	4.5648	2.2317	1.0886	2.2241	5.4422	4.9576	4.4828	2.5203	1.8505		3.1143	2.5390
H13	2.5562	2.6500	4.0230	2.2050	2.2017	1.0893	4.6078	4.1893	4.6811	3.0989	2.4712	3.1143		1.8505
H14	3.9185	3.4541	4.5648	2.2317	2.2241	1.0886	5.4422	4.4828	4.9576	2.5203	3.1143	2.5390	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.085	O1	C2	C4	121.006
C2	C3	H7	110.107	C2	C3	H8	110.013
C2	C3	H9	110.013	C2	C4	C5	116.148
C2	C4	C6	116.148	C2	C4	H10	117.198
C3	C2	C4	116.909	C4	C5	C6	60.699
C4	C5	H11	114.827	C4	C5	H12	117.158
C4	C6	C5	60.699	C4	C6	H13	114.827
C4	C6	H14	117.158	C5	C4	C6	58.601
C5	C4	H10	117.898	C5	C6	H13	117.018
C5	C6	H14	119.059	C6	C4	H10	117.898
C6	C5	H11	117.018	C6	C5	H12	119.059
H7	C3	H8	109.924	H7	C3	H9	109.924
H8	C3	H9	106.806	H11	C5	H12	116.358
H13	C6	H14	116.358

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

using model chemistry: B1B95/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	-0.234
2	C	0.072
3	C	-0.019
4	C	-0.167
5	C	-0.000
6	C	-0.000
7	H	0.048
8	H	0.059
9	H	0.059
10	H	-0.005
11	H	0.054
12	H	0.040
13	H	0.054
14	H	0.040

	x	y	z	Total
	2.673	-0.077	0.000	2.674
CHELPG
AIM
ESP

	x	y	z
x	7.823	0.131	0.000
y	0.131	9.587	0.000
z	0.000	0.000	6.755

<r²>	166.286
(<r²>)^1/2	12.895

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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