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	hartrees
Energy at 0K	-270.235041
Energy at 298.15K	-270.243709
HF Energy	-269.962658
Nuclear repulsion energy	230.177579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3120	6.42
2	A'	3212	3049	10.44
3	A'	3202	3039	9.04
4	A'	3190	3028	9.51
5	A'	3079	2923	3.13
6	A'	1781	1691	99.65
7	A'	1537	1458	8.94
8	A'	1515	1438	12.67
9	A'	1449	1376	101.63
10	A'	1421	1349	7.59
11	A'	1249	1185	12.86
12	A'	1220	1158	81.10
13	A'	1132	1075	13.42
14	A'	1091	1036	10.85
15	A'	994	943	46.72
16	A'	938	890	16.78
17	A'	826	784	2.08
18	A'	766	727	0.15
19	A'	595	565	10.70
20	A'	377	357	4.18
21	A'	245	232	4.36
22	A"	3275	3109	0.48
23	A"	3188	3026	13.20
24	A"	3144	2985	9.17
25	A"	1525	1447	9.33
26	A"	1498	1422	2.62
27	A"	1239	1176	0.12
28	A"	1153	1094	1.87
29	A"	1117	1060	1.80
30	A"	1075	1020	4.76
31	A"	899	854	0.03
32	A"	849	806	4.39
33	A"	609	578	1.84
34	A"	262	248	0.40
35	A"	143	135	0.07
36	A"	73	70	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.552	0.000
C2	-0.276	-0.758	0.000
C3	0.298	-2.159	0.000
C4	0.702	0.369	0.000
C5	0.298	1.632	0.744
C6	0.298	1.632	-0.744
H7	-0.510	-2.890	0.000
H8	0.932	-2.307	-0.881
H9	0.932	-2.307	0.881
H10	1.754	0.103	0.000
H11	-0.663	1.591	1.244
H12	1.080	2.168	1.270
H13	-0.663	1.591	-1.244
H14	1.080	2.168	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2248	2.3991	2.3713	2.9144	2.9144	2.5324	3.1129	3.1129	3.3028	2.6098	3.9471	2.6098	3.9471
C2	1.2248		1.5141	1.4918	2.5675	2.5675	2.1448	2.1530	2.1530	2.2047	2.6857	3.4657	2.6857	3.4657
C3	2.3991	1.5141		2.5596	3.8628	3.8628	1.0898	1.0952	1.0952	2.6896	4.0659	4.5767	4.0659	4.5767
C4	2.3713	1.4918	2.5596		1.5204	1.5204	3.4767	2.8268	2.8268	1.0852	2.2145	2.2344	2.2145	2.2344
C5	2.9144	2.5675	3.8628	1.5204		1.4878	4.6529	4.3079	3.9921	2.2386	1.0840	1.0841	2.2081	2.2256
C6	2.9144	2.5675	3.8628	1.5204	1.4878		4.6529	3.9921	4.3079	2.2386	2.2081	2.2256	1.0840	1.0841
H7	2.5324	2.1448	1.0898	3.4767	4.6529	4.6529		1.7872	1.7872	3.7525	4.6526	5.4519	4.6526	5.4519
H8	3.1129	2.1530	1.0952	2.8268	4.3079	3.9921	1.7872		1.7619	2.6946	4.7174	4.9677	4.2275	4.4949
H9	3.1129	2.1530	1.0952	2.8268	3.9921	4.3079	1.7872	1.7619		2.6946	4.2275	4.4949	4.7174	4.9677
H10	3.3028	2.2047	2.6896	1.0852	2.2386	2.2386	3.7525	2.6946	2.6946		3.0991	2.5166	3.0991	2.5166
H11	2.6098	2.6857	4.0659	2.2145	1.0840	2.2081	4.6526	4.7174	4.2275	3.0991		1.8361	2.4874	3.1124
H12	3.9471	3.4657	4.5767	2.2344	1.0841	2.2256	5.4519	4.9677	4.4949	2.5166	1.8361		3.1124	2.5392
H13	2.6098	2.6857	4.0659	2.2145	2.2081	1.0840	4.6526	4.2275	4.7174	3.0991	2.4874	3.1124		1.8361
H14	3.9471	3.4657	4.5767	2.2344	2.2256	1.0841	5.4519	4.4949	4.9677	2.5166	3.1124	2.5392	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.960	O1	C2	C4	121.280
C2	C3	H7	109.844	C2	C3	H8	110.173
C2	C3	H9	110.173	C2	C4	C5	116.940
C2	C4	C6	116.940	C2	C4	H10	116.763
C3	C2	C4	116.761	C4	C5	C6	60.706
C4	C5	H11	115.468	C4	C5	H12	117.177
C4	C6	C5	60.706	C4	C6	H13	115.468
C4	C6	H14	117.177	C5	C4	C6	58.589
C5	C4	H10	117.475	C5	C6	H13	117.455
C5	C6	H14	119.006	C6	C4	H10	117.475
C6	C5	H11	117.455	C6	C5	H12	119.006
H7	C3	H8	109.755	H7	C3	H9	109.755
H8	C3	H9	107.099	H11	C5	H12	115.740
H13	C6	H14	115.740

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

using model chemistry: B2PLYP/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	-0.460
2	C	0.461
3	C	-0.553
4	C	-0.227
5	C	-0.317
6	C	-0.317
7	H	0.186
8	H	0.176
9	H	0.176
10	H	0.158
11	H	0.192
12	H	0.167
13	H	0.192
14	H	0.167

	x	y	z	Total
	2.735	0.014	0.000	2.735
CHELPG
AIM
ESP

	x	y	z
x	7.599	0.217	0.000
y	0.217	8.892	0.000
z	0.000	0.000	6.381

<r²>	168.222
(<r²>)^1/2	12.970

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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