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	hartrees
Energy at 0K	-270.319160
Energy at 298.15K	-270.327814
HF Energy	-270.319160
Nuclear repulsion energy	231.257060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3125	5.11
2	A'	3184	3058	9.01
3	A'	3174	3048	9.77
4	A'	3152	3027	9.81
5	A'	3049	2928	2.33
6	A'	1810	1738	141.89
7	A'	1494	1435	16.89
8	A'	1459	1401	16.10
9	A'	1421	1365	123.73
10	A'	1371	1317	17.72
11	A'	1238	1189	1.85
12	A'	1200	1152	84.86
13	A'	1114	1070	15.88
14	A'	1057	1015	11.33
15	A'	975	936	53.98
16	A'	942	905	8.79
17	A'	810	778	2.87
18	A'	761	731	0.24
19	A'	598	575	11.01
20	A'	376	361	4.38
21	A'	241	232	4.39
22	A"	3240	3112	0.44
23	A"	3150	3025	14.09
24	A"	3116	2993	7.57
25	A"	1471	1413	11.70
26	A"	1446	1388	6.97
27	A"	1210	1162	0.26
28	A"	1124	1079	2.33
29	A"	1092	1049	2.04
30	A"	1049	1007	5.47
31	A"	891	856	0.48
32	A"	844	811	5.70
33	A"	606	582	1.20
34	A"	256	246	0.27
35	A"	143	138	0.10
36	A"	67	64	2.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.551	0.000
C2	-0.279	-0.754	0.000
C3	0.296	-2.147	0.000
C4	0.700	0.367	0.000
C5	0.296	1.625	0.741
C6	0.296	1.625	-0.741
H7	-0.508	-2.882	0.000
H8	0.932	-2.290	-0.880
H9	0.932	-2.290	0.880
H10	1.751	0.101	0.000
H11	-0.667	1.578	1.237
H12	1.077	2.160	1.267
H13	-0.667	1.578	-1.237
H14	1.077	2.160	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2111	2.3822	2.3583	2.8996	2.8996	2.5225	3.0950	3.0950	3.2888	2.5905	3.9312	2.5905	3.9312
C2	1.2111		1.5062	1.4884	2.5571	2.5571	2.1395	2.1440	2.1440	2.2026	2.6686	3.4550	2.6686	3.4550
C3	2.3822	1.5062		2.5461	3.8434	3.8434	1.0891	1.0949	1.0949	2.6775	4.0413	4.5567	4.0413	4.5567
C4	2.3583	1.4884	2.5461		1.5145	1.5145	3.4660	2.8085	2.8085	1.0845	2.2055	2.2274	2.2055	2.2274
C5	2.8996	2.5571	3.8434	1.5145		1.4819	4.6369	4.2842	3.9682	2.2337	1.0838	1.0835	2.2000	2.2198
C6	2.8996	2.5571	3.8434	1.5145	1.4819		4.6369	3.9682	4.2842	2.2337	2.2000	2.2198	1.0838	1.0835
H7	2.5225	2.1395	1.0891	3.4660	4.6369	4.6369		1.7880	1.7880	3.7414	4.6308	5.4347	4.6308	5.4347
H8	3.0950	2.1440	1.0949	2.8085	4.2842	3.9682	1.7880		1.7597	2.6759	4.6902	4.9427	4.2006	4.4691
H9	3.0950	2.1440	1.0949	2.8085	3.9682	4.2842	1.7880	1.7597		2.6759	4.2006	4.4691	4.6902	4.9427
H10	3.2888	2.2026	2.6775	1.0845	2.2337	2.2337	3.7414	2.6759	2.6759		3.0918	2.5098	3.0918	2.5098
H11	2.5905	2.6686	4.0413	2.2055	1.0838	2.2000	4.6308	4.6902	4.2006	3.0918		1.8390	2.4734	3.1060
H12	3.9312	3.4550	4.5567	2.2274	1.0835	2.2198	5.4347	4.9427	4.4691	2.5098	1.8390		3.1060	2.5330
H13	2.5905	2.6686	4.0413	2.2055	2.2000	1.0838	4.6308	4.2006	4.6902	3.0918	2.4734	3.1060		1.8390
H14	3.9312	3.4550	4.5567	2.2274	2.2198	1.0835	5.4347	4.4691	4.9427	2.5098	3.1060	2.5330	1.8390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.105	O1	C2	C4	121.424
C2	C3	H7	110.006	C2	C3	H8	110.019
C2	C3	H9	110.019	C2	C4	C5	116.758
C2	C4	C6	116.758	C2	C4	H10	116.886
C3	C2	C4	116.471	C4	C5	C6	60.709
C4	C5	H11	115.169	C4	C5	H12	117.078
C4	C6	C5	60.709	C4	C6	H13	115.169
C4	C6	H14	117.078	C5	C4	C6	58.582
C5	C4	H10	117.556	C5	C6	H13	117.221
C5	C6	H14	119.018	C6	C4	H10	117.556
C6	C5	H11	117.221	C6	C5	H12	119.018
H7	C3	H8	109.904	H7	C3	H9	109.904
H8	C3	H9	106.940	H11	C5	H12	116.105
H13	C6	H14	116.105

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.325
2	C	0.250
3	C	-0.359
4	C	-0.299
5	C	-0.226
6	C	-0.226
7	H	0.148
8	H	0.145
9	H	0.145
10	H	0.132
11	H	0.163
12	H	0.145
13	H	0.163
14	H	0.145

	x	y	z	Total
	2.810	-0.019	0.000	2.810
CHELPG
AIM
ESP

	x	y	z
x	8.037	0.128	0.000
y	0.128	9.828	0.000
z	0.000	0.000	7.003

<r²>	166.896
(<r²>)^1/2	12.919

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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