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	hartrees
Energy at 0K	-268.972188
Energy at 298.15K	-268.980945
HF Energy	-268.972188
Nuclear repulsion energy	230.231997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3137	1.36
2	A'	3260	3090	2.84
3	A'	3204	3037	5.31
4	A'	3193	3026	7.42
5	A'	3074	2914	0.97
6	A'	1781	1688	71.33
7	A'	1524	1445	1.09
8	A'	1520	1441	19.40
9	A'	1442	1366	52.45
10	A'	1422	1348	94.04
11	A'	1223	1159	94.13
12	A'	1207	1144	9.88
13	A'	1139	1080	16.05
14	A'	1103	1046	16.92
15	A'	996	944	39.85
16	A'	898	851	28.13
17	A'	835	791	3.20
18	A'	773	733	0.22
19	A'	598	567	5.59
20	A'	393	372	5.79
21	A'	259	246	5.41
22	A"	3294	3122	0.50
23	A"	3201	3034	6.98
24	A"	3139	2975	4.22
25	A"	1549	1468	16.64
26	A"	1499	1420	11.39
27	A"	1238	1173	0.00
28	A"	1161	1100	0.00
29	A"	1153	1092	8.52
30	A"	1106	1048	11.29
31	A"	916	868	1.97
32	A"	826	783	5.24
33	A"	652	618	0.62
34	A"	269	255	0.06
35	A"	137	130	0.24
36	A"	75	71	2.68

Atom	x (Å)	y (Å)	z (Å)
O1	-1.500	-0.533	0.000
C2	-0.293	-0.751	0.000
C3	0.307	-2.147	0.000
C4	0.705	0.355	0.000
C5	0.307	1.619	0.750
C6	0.307	1.619	-0.750
H7	-0.497	-2.884	0.000
H8	0.940	-2.285	-0.885
H9	0.940	-2.285	0.885
H10	1.750	0.071	0.000
H11	-0.656	1.587	1.247
H12	1.091	2.153	1.273
H13	-0.656	1.587	-1.247
H14	1.091	2.153	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2274	2.4228	2.3772	2.9084	2.9084	2.5561	3.1316	3.1316	3.3058	2.6006	3.9430	2.6006	3.9430
C2	1.2274		1.5186	1.4894	2.5573	2.5573	2.1422	2.1572	2.1572	2.2016	2.6750	3.4595	2.6750	3.4595
C3	2.4228	1.5186		2.5327	3.8395	3.8395	1.0906	1.0967	1.0967	2.6455	4.0525	4.5519	4.0525	4.5519
C4	2.3772	1.4894	2.5327		1.5229	1.5229	3.4542	2.7938	2.7938	1.0827	2.2194	2.2366	2.2194	2.2366
C5	2.9084	2.5573	3.8395	1.5229		1.4995	4.6350	4.2793	3.9572	2.2453	1.0838	1.0830	2.2168	2.2338
C6	2.9084	2.5573	3.8395	1.5229	1.4995		4.6350	3.9572	4.2793	2.2453	2.2168	2.2338	1.0838	1.0830
H7	2.5561	2.1422	1.0906	3.4542	4.6350	4.6350		1.7904	1.7904	3.7117	4.6444	5.4322	4.6444	5.4322
H8	3.1316	2.1572	1.0967	2.7938	4.2793	3.9572	1.7904		1.7696	2.6434	4.6993	4.9368	4.2037	4.4573
H9	3.1316	2.1572	1.0967	2.7938	3.9572	4.2793	1.7904	1.7696		2.6434	4.2037	4.4573	4.6993	4.9368
H10	3.3058	2.2016	2.6455	1.0827	2.2453	2.2453	3.7117	2.6434	2.6434		3.1051	2.5278	3.1051	2.5278
H11	2.6006	2.6750	4.0525	2.2194	1.0838	2.2168	4.6444	4.6993	4.2037	3.1051		1.8359	2.4937	3.1174
H12	3.9430	3.4595	4.5519	2.2366	1.0830	2.2338	5.4322	4.9368	4.4573	2.5278	1.8359		3.1174	2.5454
H13	2.6006	2.6750	4.0525	2.2194	2.2168	1.0838	4.6444	4.2037	4.6993	3.1051	2.4937	3.1174		1.8359
H14	3.9430	3.4595	4.5519	2.2366	2.2338	1.0830	5.4322	4.4573	4.9368	2.5278	3.1174	2.5454	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.500	O1	C2	C4	121.800
C2	C3	H7	109.282	C2	C3	H8	110.104
C2	C3	H9	110.104	C2	C4	C5	116.193
C2	C4	C6	116.193	C2	C4	H10	116.848
C3	C2	C4	114.700	C4	C5	C6	60.506
C4	C5	H11	115.703	C4	C5	H12	117.247
C4	C6	C5	60.506	C4	C6	H13	115.703
C4	C6	H14	117.247	C5	C4	C6	58.987
C5	C4	H10	118.033	C5	C6	H13	117.299
C5	C6	H14	118.873	C6	C4	H10	118.033
C6	C5	H11	117.299	C6	C5	H12	118.873
H7	C3	H8	109.883	H7	C3	H9	109.883
H8	C3	H9	107.567	H11	C5	H12	115.832
H13	C6	H14	115.832

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

using model chemistry: wB97X-D/3-21G*

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	-0.480
2	C	0.492
3	C	-0.693
4	C	-0.444
5	C	-0.394
6	C	-0.394
7	H	0.247
8	H	0.236
9	H	0.236
10	H	0.221
11	H	0.254
12	H	0.232
13	H	0.254
14	H	0.232

	x	y	z	Total
	2.666	0.562	0.000	2.725
CHELPG
AIM
ESP

	x	y	z
x	7.046	-0.153	0.000
y	-0.153	8.219	0.000
z	0.000	0.000	5.933

<r²>	166.877
(<r²>)^1/2	12.918

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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