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	hartrees
Energy at 0K	-48.940901
Energy at 298.15K	-48.949488
HF Energy	-48.940901
Nuclear repulsion energy	122.904191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3144	17.31
2	A'	3148	3067	16.57
3	A'	3128	3048	18.62
4	A'	3110	3030	15.48
5	A'	2991	2915	7.89
6	A'	1642	1600	99.84
7	A'	1489	1451	4.93
8	A'	1482	1444	30.64
9	A'	1416	1380	82.10
10	A'	1405	1369	48.89
11	A'	1221	1190	62.87
12	A'	1192	1161	29.62
13	A'	1106	1078	15.87
14	A'	1072	1045	14.17
15	A'	983	958	41.24
16	A'	891	869	43.94
17	A'	815	794	1.28
18	A'	743	724	1.16
19	A'	576	561	9.59
20	A'	368	358	4.70
21	A'	230	224	5.16
22	A"	3209	3127	0.51
23	A"	3103	3024	24.27
24	A"	3066	2988	19.85
25	A"	1498	1460	13.78
26	A"	1463	1426	5.16
27	A"	1211	1180	0.29
28	A"	1125	1096	2.38
29	A"	1112	1084	5.95
30	A"	1064	1037	4.23
31	A"	882	859	1.75
32	A"	790	770	5.67
33	A"	599	584	1.91
34	A"	249	242	0.23
35	A"	139	136	0.08
36	A"	67	65	2.84

Atom	x (Å)	y (Å)	z (Å)
O1	-1.517	-0.573	0.000
C2	-0.269	-0.774	0.000
C3	0.305	-2.191	0.000
C4	0.708	0.369	0.000
C5	0.305	1.667	0.759
C6	0.305	1.667	-0.759
H7	-0.508	-2.921	0.000
H8	0.940	-2.346	-0.885
H9	0.940	-2.346	0.885
H10	1.760	0.097	0.000
H11	-0.659	1.637	1.259
H12	1.096	2.194	1.286
H13	-0.659	1.637	-1.259
H14	1.096	2.194	-1.286

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2634	2.4370	2.4157	2.9856	2.9856	2.5561	3.1559	3.1559	3.3447	2.6839	4.0172	2.6839	4.0172
C2	1.2634		1.5291	1.5042	2.6206	2.6206	2.1605	2.1713	2.1713	2.2087	2.7476	3.5115	2.7476	3.5115
C3	2.4370	1.5291		2.5919	3.9325	3.9325	1.0930	1.0994	1.0994	2.7113	4.1434	4.6380	4.1434	4.6380
C4	2.4157	1.5042	2.5919		1.5566	1.5566	3.5081	2.8651	2.8651	1.0874	2.2491	2.2660	2.2491	2.2660
C5	2.9856	2.6206	3.9325	1.5566		1.5181	4.7217	4.3829	4.0650	2.2717	1.0862	1.0868	2.2364	2.2552
C6	2.9856	2.6206	3.9325	1.5566	1.5181		4.7217	4.0650	4.3829	2.2717	2.2364	2.2552	1.0862	1.0868
H7	2.5561	2.1605	1.0930	3.5081	4.7217	4.7217		1.7913	1.7913	3.7754	4.7313	5.5133	4.7313	5.5133
H8	3.1559	2.1713	1.0994	2.8651	4.3829	4.0650	1.7913		1.7692	2.7243	4.7970	5.0347	4.3078	4.5605
H9	3.1559	2.1713	1.0994	2.8651	4.0650	4.3829	1.7913	1.7692		2.7243	4.3078	4.5605	4.7970	5.0347
H10	3.3447	2.2087	2.7113	1.0874	2.2717	2.2717	3.7754	2.7243	2.7243		3.1319	2.5484	3.1319	2.5484
H11	2.6839	2.7476	4.1434	2.2491	1.0862	2.2364	4.7313	4.7970	4.3078	3.1319		1.8417	2.5174	3.1411
H12	4.0172	3.5115	4.6380	2.2660	1.0868	2.2552	5.5133	5.0347	4.5605	2.5484	1.8417		3.1411	2.5720
H13	2.6839	2.7476	4.1434	2.2491	2.2364	1.0862	4.7313	4.3078	4.7970	3.1319	2.5174	3.1411		1.8417
H14	4.0172	3.5115	4.6380	2.2660	2.2552	1.0868	5.5133	4.5605	5.0347	2.5484	3.1411	2.5720	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.249	O1	C2	C4	121.345
C2	C3	H7	109.846	C2	C3	H8	110.318
C2	C3	H9	110.318	C2	C4	C5	117.770
C2	C4	C6	117.770	C2	C4	H10	115.992
C3	C2	C4	117.406	C4	C5	C6	60.815
C4	C5	H11	115.495	C4	C5	H12	116.897
C4	C6	C5	60.815	C4	C6	H13	115.495
C4	C6	H14	116.897	C5	C4	C6	58.371
C5	C4	H10	117.352	C5	C6	H13	117.385
C5	C6	H14	119.002	C6	C4	H10	117.352
C6	C5	H11	117.385	C6	C5	H12	119.002
H7	C3	H8	109.586	H7	C3	H9	109.586
H8	C3	H9	107.144	H11	C5	H12	115.890
H13	C6	H14	115.890

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

using model chemistry: B3LYP/CEP-121G

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	-0.172
2	C	0.093
3	C	-0.626
4	C	-0.001
5	C	-0.344
6	C	-0.344
7	H	0.186
8	H	0.171
9	H	0.171
10	H	0.182
11	H	0.187
12	H	0.155
13	H	0.187
14	H	0.155

	x	y	z
x	8.515	0.175	0.000
y	0.175	10.070	0.000
z	0.000	0.000	7.251

<r²>	142.314
(<r²>)^1/2	11.930

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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