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	hartrees
Energy at 0K	-270.227778
Energy at 298.15K	-270.236447
HF Energy	-270.227778
Nuclear repulsion energy	230.825714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3127	4.49
2	A'	3208	3058	9.35
3	A'	3200	3050	7.73
4	A'	3182	3033	9.08
5	A'	3071	2927	2.17
6	A'	1835	1749	125.22
7	A'	1521	1450	14.21
8	A'	1491	1421	13.27
9	A'	1443	1375	118.28
10	A'	1400	1334	12.21
11	A'	1252	1193	2.46
12	A'	1215	1158	89.39
13	A'	1125	1073	17.14
14	A'	1074	1024	11.54
15	A'	989	943	48.49
16	A'	954	909	8.20
17	A'	817	779	2.55
18	A'	768	732	0.12
19	A'	598	570	10.70
20	A'	375	358	4.26
21	A'	241	229	4.58
22	A"	3268	3115	0.54
23	A"	3180	3031	12.39
24	A"	3140	2993	6.46
25	A"	1500	1430	11.14
26	A"	1473	1404	4.29
27	A"	1225	1167	0.13
28	A"	1139	1086	2.14
29	A"	1101	1050	1.88
30	A"	1063	1014	6.82
31	A"	904	862	0.39
32	A"	853	813	4.68
33	A"	608	580	1.39
34	A"	258	245	0.30
35	A"	145	138	0.13
36	A"	71	68	2.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.477	-0.550	0.000
C2	-0.277	-0.755	0.000
C3	0.297	-2.151	0.000
C4	0.700	0.368	0.000
C5	0.297	1.626	0.741
C6	0.297	1.626	-0.741
H7	-0.509	-2.887	0.000
H8	0.933	-2.299	-0.881
H9	0.933	-2.299	0.881
H10	1.754	0.101	0.000
H11	-0.667	1.583	1.241
H12	1.079	2.163	1.269
H13	-0.667	1.583	-1.241
H14	1.079	2.163	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2166	2.3888	2.3631	2.9040	2.9040	2.5292	3.1051	3.1051	3.2957	2.5978	3.9380	2.5978	3.9380
C2	1.2166		1.5092	1.4895	2.5595	2.5595	2.1445	2.1507	2.1507	2.2045	2.6757	3.4595	2.6757	3.4595
C3	2.3888	1.5092		2.5514	3.8494	3.8494	1.0913	1.0970	1.0970	2.6825	4.0511	4.5645	4.0511	4.5645
C4	2.3631	1.4895	2.5514		1.5151	1.5151	3.4728	2.8186	2.8186	1.0868	2.2102	2.2305	2.2102	2.2305
C5	2.9040	2.5595	3.8494	1.5151		1.4828	4.6444	4.2948	3.9791	2.2360	1.0861	1.0859	2.2045	2.2231
C6	2.9040	2.5595	3.8494	1.5151	1.4828		4.6444	3.9791	4.2948	2.2360	2.2045	2.2231	1.0861	1.0859
H7	2.5292	2.1445	1.0913	3.4728	4.6444	4.6444		1.7894	1.7894	3.7484	4.6421	5.4441	4.6421	5.4441
H8	3.1051	2.1507	1.0970	2.8186	4.2948	3.9791	1.7894		1.7619	2.6852	4.7047	4.9552	4.2143	4.4814
H9	3.1051	2.1507	1.0970	2.8186	3.9791	4.2948	1.7894	1.7619		2.6852	4.2143	4.4814	4.7047	4.9552
H10	3.2957	2.2045	2.6825	1.0868	2.2360	2.2360	3.7484	2.6852	2.6852		3.0977	2.5133	3.0977	2.5133
H11	2.5978	2.6757	4.0511	2.2102	1.0861	2.2045	4.6421	4.7047	4.2143	3.0977		1.8402	2.4821	3.1121
H12	3.9380	3.4595	4.5645	2.2305	1.0859	2.2231	5.4441	4.9552	4.4814	2.5133	1.8402		3.1121	2.5377
H13	2.5978	2.6757	4.0511	2.2102	2.2045	1.0861	4.6421	4.2143	4.7047	3.0977	2.4821	3.1121		1.8402
H14	3.9380	3.4595	4.5645	2.2305	2.2231	1.0859	5.4441	4.4814	4.9552	2.5133	3.1121	2.5377	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.048	O1	C2	C4	121.348
C2	C3	H7	110.065	C2	C3	H8	110.219
C2	C3	H9	110.219	C2	C4	C5	116.831
C2	C4	C6	116.831	C2	C4	H10	116.808
C3	C2	C4	116.604	C4	C5	C6	60.702
C4	C5	H11	115.371	C4	C5	H12	117.131
C4	C6	C5	60.702	C4	C6	H13	115.371
C4	C6	H14	117.131	C5	C4	C6	58.595
C5	C4	H10	117.544	C5	C6	H13	117.391
C5	C6	H14	119.060	C6	C4	H10	117.544
C6	C5	H11	117.391	C6	C5	H12	119.060
H7	C3	H8	109.718	H7	C3	H9	109.718
H8	C3	H9	106.848	H11	C5	H12	115.827
H13	C6	H14	115.827

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

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

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	-0.467
2	C	0.476
3	C	-0.622
4	C	-0.263
5	C	-0.355
6	C	-0.355
7	H	0.208
8	H	0.198
9	H	0.198
10	H	0.179
11	H	0.213
12	H	0.189
13	H	0.213
14	H	0.189

	x	y	z	Total
	2.772	0.005	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	7.607	0.204	0.000
y	0.204	9.006	0.000
z	0.000	0.000	6.429

<r²>	167.095
(<r²>)^1/2	12.927

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

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

States and conformations

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