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	hartrees
Energy at 0K	-268.922147
Energy at 298.15K	-268.931108
HF Energy	-268.922147
Nuclear repulsion energy	231.724438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3073	10.69
2	A'	3318	3014	11.12
3	A'	3286	2986	4.74
4	A'	3285	2984	27.05
5	A'	3171	2882	5.71
6	A'	1964	1784	217.26
7	A'	1630	1481	12.16
8	A'	1586	1441	13.66
9	A'	1544	1403	89.86
10	A'	1512	1374	5.80
11	A'	1308	1189	46.29
12	A'	1284	1167	54.04
13	A'	1206	1095	14.01
14	A'	1173	1066	8.48
15	A'	1051	955	51.58
16	A'	971	883	30.49
17	A'	869	789	0.67
18	A'	797	725	0.43
19	A'	639	581	16.76
20	A'	398	362	4.63
21	A'	255	232	4.93
22	A"	3368	3060	0.29
23	A"	3280	2980	19.75
24	A"	3227	2932	17.07
25	A"	1598	1452	9.68
26	A"	1583	1438	2.61
27	A"	1314	1193	0.30
28	A"	1234	1122	0.80
29	A"	1215	1104	3.31
30	A"	1158	1052	2.57
31	A"	965	876	0.66
32	A"	893	812	8.52
33	A"	655	595	4.86
34	A"	279	254	0.90
35	A"	148	134	0.01
36	A"	62	57	2.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.468	-0.579	0.000
C2	-0.291	-0.759	0.000
C3	0.302	-2.147	0.000
C4	0.680	0.375	0.000
C5	0.302	1.634	0.740
C6	0.302	1.634	-0.740
H7	-0.486	-2.886	0.000
H8	0.931	-2.279	-0.875
H9	0.931	-2.279	0.875
H10	1.718	0.100	0.000
H11	-0.649	1.625	1.237
H12	1.090	2.150	1.256
H13	-0.649	1.625	-1.237
H14	1.090	2.150	-1.256

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1904	2.3649	2.3504	2.9285	2.9285	2.5079	3.0678	3.0678	3.2578	2.6564	3.9454	2.6564	3.9454
C2	1.1904		1.5098	1.4931	2.5737	2.5737	2.1362	2.1379	2.1379	2.1853	2.7091	3.4561	2.7091	3.4561
C3	2.3649	1.5098		2.5505	3.8526	3.8526	1.0800	1.0855	1.0855	2.6559	4.0818	4.5453	4.0818	4.5453
C4	2.3504	1.4931	2.5505		1.5083	1.5083	3.4634	2.8059	2.8059	1.0742	2.2042	2.2123	2.2042	2.2123
C5	2.9285	2.5737	3.8526	1.5083		1.4807	4.6473	4.2794	3.9652	2.2152	1.0731	1.0740	2.1945	2.2076
C6	2.9285	2.5737	3.8526	1.5083	1.4807		4.6473	3.9652	4.2794	2.2152	2.1945	2.2076	1.0731	1.0740
H7	2.5079	2.1362	1.0800	3.4634	4.6473	4.6473		1.7721	1.7721	3.7111	4.6803	5.4239	4.6803	5.4239
H8	3.0678	2.1379	1.0855	2.8059	4.2794	3.9652	1.7721		1.7498	2.6540	4.7113	4.9171	4.2268	4.4477
H9	3.0678	2.1379	1.0855	2.8059	3.9652	4.2794	1.7721	1.7498		2.6540	4.2268	4.4477	4.7113	4.9171
H10	3.2578	2.1853	2.6559	1.0742	2.2152	2.2152	3.7111	2.6540	2.6540		3.0759	2.4848	3.0759	2.4848
H11	2.6564	2.7091	4.0818	2.2042	1.0731	2.1945	4.6803	4.7113	4.2268	3.0759		1.8169	2.4746	3.0852
H12	3.9454	3.4561	4.5453	2.2123	1.0740	2.2076	5.4239	4.9171	4.4477	2.4848	1.8169		3.0852	2.5124
H13	2.6564	2.7091	4.0818	2.2042	2.1945	1.0731	4.6803	4.2268	4.7113	3.0759	2.4746	3.0852		1.8169
H14	3.9454	3.4561	4.5453	2.2123	2.2076	1.0740	5.4239	4.4477	4.9171	2.4848	3.0852	2.5124	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.836	O1	C2	C4	121.886
C2	C3	H7	110.043	C2	C3	H8	109.841
C2	C3	H9	109.841	C2	C4	C5	118.076
C2	C4	C6	118.076	C2	C4	H10	115.721
C3	C2	C4	116.278	C4	C5	C6	60.603
C4	C5	H11	116.257	C4	C5	H12	116.906
C4	C6	C5	60.603	C4	C6	H13	116.257
C4	C6	H14	116.906	C5	C4	C6	58.794
C5	C4	H10	117.147	C5	C6	H13	117.588
C5	C6	H14	118.707	C6	C4	H10	117.147
C6	C5	H11	117.588	C6	C5	H12	118.707
H7	C3	H8	109.836	H7	C3	H9	109.836
H8	C3	H9	107.403	H11	C5	H12	115.600
H13	C6	H14	115.600

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

using model chemistry: HF/TZVP

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	-0.406
2	C	0.324
3	C	-0.331
4	C	-0.048
5	C	-0.265
6	C	-0.265
7	H	0.127
8	H	0.102
9	H	0.102
10	H	0.146
11	H	0.138
12	H	0.119
13	H	0.138
14	H	0.119

	x	y	z	Total
	3.158	-0.011	0.000	3.158
CHELPG
AIM
ESP

	x	y	z
x	7.979	0.079	0.000
y	0.079	9.153	0.000
z	0.000	0.000	7.103

<r²>	167.666
(<r²>)^1/2	12.949

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

using model chemistry: HF/TZVP

States and conformations

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