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	hartrees
Energy at 0K	-270.063509
Energy at 298.15K	-270.072226
HF Energy	-269.867423
Nuclear repulsion energy	228.407246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3290	8.09
2	A'	3218	3218	8.85
3	A'	3188	3188	0.72
4	A'	3188	3188	18.22
5	A'	3062	3062	4.18
6	A'	1672	1672	63.93
7	A'	1538	1538	2.34
8	A'	1527	1527	22.89
9	A'	1453	1453	53.52
10	A'	1444	1444	64.99
11	A'	1253	1253	73.72
12	A'	1224	1224	23.77
13	A'	1143	1143	10.62
14	A'	1123	1123	14.37
15	A'	1015	1015	40.47
16	A'	924	924	31.61
17	A'	845	845	1.51
18	A'	766	766	0.32
19	A'	596	596	8.85
20	A'	384	384	4.58
21	A'	244	244	5.01
22	A"	3275	3275	0.62
23	A"	3184	3184	11.56
24	A"	3130	3130	10.85
25	A"	1540	1540	12.53
26	A"	1521	1521	5.14
27	A"	1255	1255	0.12
28	A"	1173	1173	0.01
29	A"	1163	1163	7.11
30	A"	1098	1098	4.85
31	A"	921	921	1.10
32	A"	828	828	4.58
33	A"	618	618	1.79
34	A"	260	260	0.28
35	A"	139	139	0.12
36	A"	71	71	2.51

Atom	x (Å)	y (Å)	z (Å)
O1	-1.505	-0.562	0.000
C2	-0.266	-0.765	0.000
C3	0.304	-2.168	0.000
C4	0.702	0.366	0.000
C5	0.304	1.646	0.750
C6	0.304	1.646	-0.750
H7	-0.510	-2.894	0.000
H8	0.934	-2.324	-0.883
H9	0.934	-2.324	0.883
H10	1.751	0.095	0.000
H11	-0.657	1.616	1.251
H12	1.086	2.178	1.279
H13	-0.657	1.616	-1.251
H14	1.086	2.178	-1.279

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2554	2.4188	2.3940	2.9516	2.9516	2.5358	3.1366	3.1366	3.3221	2.6512	3.9822	2.6512	3.9822
C2	1.2554		1.5141	1.4887	2.5891	2.5891	2.1433	2.1572	2.1572	2.1932	2.7183	3.4823	2.7183	3.4823
C3	2.4188	1.5141		2.5649	3.8875	3.8875	1.0910	1.0967	1.0967	2.6860	4.0999	4.5972	4.0999	4.5972
C4	2.3940	1.4887	2.5649		1.5366	1.5366	3.4783	2.8412	2.8412	1.0842	2.2306	2.2511	2.2306	2.2511
C5	2.9516	2.5891	3.8875	1.5366		1.5007	4.6739	4.3399	4.0229	2.2511	1.0840	1.0838	2.2203	2.2393
C6	2.9516	2.5891	3.8875	1.5366	1.5007		4.6739	4.0229	4.3399	2.2511	2.2203	2.2393	1.0840	1.0838
H7	2.5358	2.1433	1.0910	3.4783	4.6739	4.6739		1.7868	1.7868	3.7482	4.6833	5.4692	4.6833	5.4692
H8	3.1366	2.1572	1.0967	2.8412	4.3399	4.0229	1.7868		1.7668	2.7017	4.7559	4.9970	4.2659	4.5221
H9	3.1366	2.1572	1.0967	2.8412	4.0229	4.3399	1.7868	1.7668		2.7017	4.2659	4.5221	4.7559	4.9970
H10	3.3221	2.1932	2.6860	1.0842	2.2511	2.2511	3.7482	2.7017	2.7017		3.1117	2.5336	3.1117	2.5336
H11	2.6512	2.7183	4.0999	2.2306	1.0840	2.2203	4.6833	4.7559	4.2659	3.1117		1.8319	2.5021	3.1238
H12	3.9822	3.4823	4.5972	2.2511	1.0838	2.2393	5.4692	4.9970	4.5221	2.5336	1.8319		3.1238	2.5589
H13	2.6512	2.7183	4.0999	2.2306	2.2203	1.0840	4.6833	4.2659	4.7559	3.1117	2.5021	3.1238		1.8319
H14	3.9822	3.4823	4.5972	2.2511	2.2393	1.0838	5.4692	4.5221	4.9970	2.5336	3.1238	2.5589	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.423	O1	C2	C4	121.244
C2	C3	H7	109.644	C2	C3	H8	110.407
C2	C3	H9	110.407	C2	C4	C5	117.692
C2	C4	C6	117.692	C2	C4	H10	116.061
C3	C2	C4	117.333	C4	C5	C6	60.771
C4	C5	H11	115.595	C4	C5	H12	117.377
C4	C6	C5	60.771	C4	C6	H13	115.595
C4	C6	H14	117.377	C5	C4	C6	58.458
C5	C4	H10	117.347	C5	C6	H13	117.513
C5	C6	H14	119.223	C6	C4	H10	117.347
C6	C5	H11	117.513	C6	C5	H12	119.223
H7	C3	H8	109.515	H7	C3	H9	109.515
H8	C3	H9	107.317	H11	C5	H12	115.353
H13	C6	H14	115.353

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	-0.448
2	C	0.406
3	C	-0.487
4	C	-0.259
5	C	-0.271
6	C	-0.271
7	H	0.175
8	H	0.165
9	H	0.165
10	H	0.149
11	H	0.183
12	H	0.155
13	H	0.183
14	H	0.155

	x	y	z	Total
	3.042	0.055	0.000	3.043
CHELPG
AIM
ESP

	x	y	z
x	7.671	0.196	0.000
y	0.196	8.736	0.000
z	0.000	0.000	6.278

<r²>	170.740
(<r²>)^1/2	13.067

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)