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	hartrees
Energy at 0K	-49.024271
Energy at 298.15K	-49.032768
HF Energy	-49.024271
Nuclear repulsion energy	123.832705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3124	15.21
2	A'	3148	3052	17.13
3	A'	3136	3040	17.70
4	A'	3118	3023	17.44
5	A'	3016	2924	6.78
6	A'	1736	1683	139.51
7	A'	1489	1443	9.38
8	A'	1476	1431	17.52
9	A'	1404	1361	97.38
10	A'	1382	1340	9.82
11	A'	1204	1167	23.75
12	A'	1177	1141	75.59
13	A'	1099	1065	15.45
14	A'	1047	1015	10.22
15	A'	956	927	55.40
16	A'	893	866	29.13
17	A'	799	774	2.20
18	A'	738	716	0.43
19	A'	577	560	9.97
20	A'	364	352	4.18
21	A'	232	225	4.29
22	A"	3209	3110	0.27
23	A"	3116	3021	26.75
24	A"	3075	2981	17.89
25	A"	1485	1439	9.93
26	A"	1454	1409	2.03
27	A"	1203	1166	0.30
28	A"	1118	1084	2.53
29	A"	1073	1040	2.32
30	A"	1042	1011	3.35
31	A"	862	836	0.32
32	A"	808	783	5.54
33	A"	593	575	2.04
34	A"	248	241	0.31
35	A"	137	133	0.04
36	A"	66	64	2.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.496	-0.568	0.000
C2	-0.283	-0.765	0.000
C3	0.302	-2.179	0.000
C4	0.704	0.372	0.000
C5	0.302	1.653	0.752
C6	0.302	1.653	-0.752
H7	-0.505	-2.917	0.000
H8	0.939	-2.326	-0.883
H9	0.939	-2.326	0.883
H10	1.759	0.101	0.000
H11	-0.662	1.619	1.253
H12	1.095	2.182	1.277
H13	-0.662	1.619	-1.253
H14	1.095	2.182	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2291	2.4140	2.3922	2.9548	2.9548	2.5492	3.1307	3.1307	3.3225	2.6544	3.9881	2.6544	3.9881
C2	1.2291		1.5298	1.5057	2.5992	2.5992	2.1628	2.1702	2.1702	2.2176	2.7197	3.4952	2.7197	3.4952
C3	2.4140	1.5298		2.5826	3.9052	3.9052	1.0932	1.0992	1.0992	2.7058	4.1135	4.6131	4.1135	4.6131
C4	2.3922	1.5057	2.5826		1.5387	1.5387	3.5039	2.8490	2.8490	1.0890	2.2338	2.2495	2.2338	2.2495
C5	2.9548	2.5992	3.9052	1.5387		1.5034	4.7010	4.3491	4.0322	2.2572	1.0874	1.0882	2.2249	2.2415
C6	2.9548	2.5992	3.9052	1.5387	1.5034		4.7010	4.0322	4.3491	2.2572	2.2249	2.2415	1.0874	1.0882
H7	2.5492	2.1628	1.0932	3.5039	4.7010	4.7010		1.7929	1.7929	3.7725	4.7078	5.4945	4.7078	5.4945
H8	3.1307	2.1702	1.0992	2.8490	4.3491	4.0322	1.7929		1.7667	2.7101	4.7634	5.0019	4.2735	4.5284
H9	3.1307	2.1702	1.0992	2.8490	4.0322	4.3491	1.7929	1.7667		2.7101	4.2735	4.5284	4.7634	5.0019
H10	3.3225	2.2176	2.7058	1.0890	2.2572	2.2572	3.7725	2.7101	2.7101		3.1197	2.5304	3.1197	2.5304
H11	2.6544	2.7197	4.1135	2.2338	1.0874	2.2249	4.7078	4.7634	4.2735	3.1197		1.8452	2.5061	3.1315
H12	3.9881	3.4952	4.6131	2.2495	1.0882	2.2415	5.4945	5.0019	4.5284	2.5304	1.8452		3.1315	2.5543
H13	2.6544	2.7197	4.1135	2.2338	2.2249	1.0874	4.7078	4.2735	4.7634	3.1197	2.5061	3.1315		1.8452
H14	3.9881	3.4952	4.6131	2.2495	2.2415	1.0882	5.4945	4.5284	5.0019	2.5304	3.1315	2.5543	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.705	O1	C2	C4	121.699
C2	C3	H7	109.971	C2	C3	H8	110.204
C2	C3	H9	110.204	C2	C4	C5	117.248
C2	C4	C6	117.248	C2	C4	H10	116.535
C3	C2	C4	116.596	C4	C5	C6	60.756
C4	C5	H11	115.487	C4	C5	H12	116.782
C4	C6	C5	60.756	C4	C6	H13	115.487
C4	C6	H14	116.782	C5	C4	C6	58.488
C5	C4	H10	117.387	C5	C6	H13	117.455
C5	C6	H14	118.875	C6	C4	H10	117.387
C6	C5	H11	117.455	C6	C5	H12	118.875
H7	C3	H8	109.727	H7	C3	H9	109.727
H8	C3	H9	106.960	H11	C5	H12	116.018
H13	C6	H14	116.018

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	-0.287
2	C	0.217
3	C	-0.666
4	C	0.039
5	C	-0.424
6	C	-0.424
7	H	0.197
8	H	0.182
9	H	0.182
10	H	0.215
11	H	0.206
12	H	0.178
13	H	0.206
14	H	0.178

	x	y	z	Total
	2.918	0.094	0.000	2.919
CHELPG
AIM
ESP

	x	y	z
x	8.508	0.168	0.000
y	0.168	10.362	0.000
z	0.000	0.000	7.426

<r²>	140.429
(<r²>)^1/2	11.850

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)