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	hartrees
Energy at 0K	-269.053206
Energy at 298.15K	-269.061915
HF Energy	-269.053206
Nuclear repulsion energy	229.672650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3157	3.57
2	A'	3223	3110	4.56
3	A'	3168	3057	6.60
4	A'	3162	3051	11.06
5	A'	3048	2941	1.79
6	A'	1731	1670	62.37
7	A'	1522	1469	9.83
8	A'	1508	1455	11.22
9	A'	1430	1380	30.34
10	A'	1401	1352	85.51
11	A'	1207	1165	92.83
12	A'	1192	1150	14.87
13	A'	1126	1086	12.83
14	A'	1088	1050	14.75
15	A'	980	945	50.49
16	A'	884	853	26.30
17	A'	824	795	3.41
18	A'	764	737	0.15
19	A'	588	567	5.23
20	A'	385	372	6.05
21	A'	256	247	4.91
22	A"	3255	3141	0.43
23	A"	3167	3056	9.81
24	A"	3100	2991	7.01
25	A"	1543	1489	12.88
26	A"	1492	1440	8.13
27	A"	1234	1190	0.01
28	A"	1148	1108	1.82
29	A"	1139	1099	3.99
30	A"	1092	1054	9.23
31	A"	899	868	2.59
32	A"	801	773	3.34
33	A"	642	619	0.64
34	A"	266	257	0.10
35	A"	141	136	0.35
36	A"	73	70	2.38

Atom	x (Å)	y (Å)	z (Å)
O1	-1.328	-0.847	0.000
C2	-0.091	-0.793	0.000
C3	0.788	-2.034	0.000
C4	0.627	0.511	0.000
C5	-0.091	1.645	0.752
C6	-0.091	1.645	-0.752
H7	0.161	-2.927	0.000
H8	1.436	-2.033	-0.885
H9	1.436	-2.033	0.885
H10	1.708	0.487	0.000
H11	-1.011	1.349	1.241
H12	0.528	2.366	1.272
H13	-1.011	1.349	-1.241
H14	0.528	2.366	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2386	2.4265	2.3805	2.8827	2.8827	2.5584	3.1362	3.1362	3.3162	2.5422	3.9230	2.5422	3.9230
C2	1.2386		1.5208	1.4882	2.5516	2.5516	2.1490	2.1578	2.1578	2.2074	2.6407	3.4612	2.6407	3.4612
C3	2.4265	1.5208		2.5497	3.8567	3.8567	1.0913	1.0973	1.0973	2.6830	4.0272	4.5873	4.0272	4.5873
C4	2.3805	1.4882	2.5497		1.5389	1.5389	3.4692	2.8131	2.8131	1.0813	2.2192	2.2516	2.2192	2.2516
C5	2.8827	2.5516	3.8567	1.5389		1.5050	4.6407	4.3069	3.9855	2.2679	1.0834	1.0830	2.2159	2.2366
C6	2.8827	2.5516	3.8567	1.5389	1.5050		4.6407	3.9855	4.3069	2.2679	2.2159	2.2366	1.0834	1.0830
H7	2.5584	2.1490	1.0913	3.4692	4.6407	4.6407		1.7911	1.7911	3.7477	4.6039	5.4561	4.6039	5.4561
H8	3.1362	2.1578	1.0973	2.8131	4.3069	3.9855	1.7911		1.7709	2.6851	4.6853	4.9836	4.1899	4.5089
H9	3.1362	2.1578	1.0973	2.8131	3.9855	4.3069	1.7911	1.7709		2.6851	4.1899	4.5089	4.6853	4.9836
H10	3.3162	2.2074	2.6830	1.0813	2.2679	2.2679	3.7477	2.6851	2.6851		3.1105	2.5576	3.1105	2.5576
H11	2.5422	2.6407	4.0272	2.2192	1.0834	2.2159	4.6039	4.6853	4.1899	3.1105		1.8454	2.4827	3.1182
H12	3.9230	3.4612	4.5873	2.2516	1.0830	2.2366	5.4561	4.9836	4.5089	2.5576	1.8454		3.1182	2.5446
H13	2.5422	2.6407	4.0272	2.2192	2.2159	1.0834	4.6039	4.1899	4.6853	3.1105	2.4827	3.1182		1.8454
H14	3.9230	3.4612	4.5873	2.2516	2.2366	1.0830	5.4561	4.5089	4.9836	2.5576	3.1182	2.5446	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.805	O1	C2	C4	121.347
C2	C3	H7	109.622	C2	C3	H8	109.961
C2	C3	H9	109.961	C2	C4	C5	114.894
C2	C4	C6	114.894	C2	C4	H10	117.558
C3	C2	C4	115.848	C4	C5	C6	60.726
C4	C5	H11	114.505	C4	C5	H12	117.303
C4	C6	C5	60.726	C4	C6	H13	114.505
C4	C6	H14	117.303	C5	C4	C6	58.548
C5	C4	H10	118.854	C5	C6	H13	116.822
C5	C6	H14	118.685	C6	C4	H10	118.854
C6	C5	H11	116.822	C6	C5	H12	118.685
H7	C3	H8	109.839	H7	C3	H9	109.839
H8	C3	H9	107.593	H11	C5	H12	116.822
H13	C6	H14	116.822

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

using model chemistry: B3LYPultrafine/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	-0.467
2	C	0.479
3	C	-0.630
4	C	-0.402
5	C	-0.347
6	C	-0.347
7	H	0.222
8	H	0.215
9	H	0.215
10	H	0.191
11	H	0.229
12	H	0.206
13	H	0.229
14	H	0.206

	x	y	z	Total
	2.574	0.555	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	7.109	-0.166	0.000
y	-0.166	8.500	0.000
z	0.000	0.000	5.957

<r²>	167.763
(<r²>)^1/2	12.952

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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