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	hartrees
Energy at 0K	-270.565389
Energy at 298.15K	-270.573998
HF Energy	-270.565389
Nuclear repulsion energy	230.201794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3129	5.97
2	A'	3171	3060	10.68
3	A'	3153	3043	10.23
4	A'	3142	3032	10.80
5	A'	3033	2927	2.93
6	A'	1792	1730	120.51
7	A'	1485	1433	8.02
8	A'	1464	1413	11.00
9	A'	1407	1358	92.57
10	A'	1375	1327	9.64
11	A'	1223	1180	10.98
12	A'	1190	1148	83.93
13	A'	1110	1071	14.43
14	A'	1064	1027	9.67
15	A'	967	933	52.51
16	A'	918	886	12.49
17	A'	805	777	2.40
18	A'	749	723	0.14
19	A'	590	569	9.67
20	A'	371	358	4.34
21	A'	238	230	4.20
22	A"	3229	3116	0.33
23	A"	3141	3031	15.10
24	A"	3092	2984	8.34
25	A"	1476	1425	7.22
26	A"	1453	1403	2.75
27	A"	1212	1169	0.11
28	A"	1131	1092	1.07
29	A"	1097	1058	1.10
30	A"	1051	1014	4.15
31	A"	874	843	0.00
32	A"	831	802	3.62
33	A"	604	583	1.37
34	A"	256	247	0.40
35	A"	149	144	0.06
36	A"	67	65	1.80

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.559	0.000
C2	-0.283	-0.758	0.000
C3	0.300	-2.158	0.000
C4	0.697	0.368	0.000
C5	0.300	1.636	0.744
C6	0.300	1.636	-0.744
H7	-0.501	-2.898	0.000
H8	0.938	-2.302	-0.880
H9	0.938	-2.302	0.880
H10	1.747	0.098	0.000
H11	-0.662	1.599	1.243
H12	1.084	2.166	1.271
H13	-0.662	1.599	-1.243
H14	1.084	2.166	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2139	2.3933	2.3673	2.9228	2.9228	2.5360	3.1081	3.1081	3.2942	2.6221	3.9528	2.6221	3.9528
C2	1.2139		1.5167	1.4935	2.5739	2.5739	2.1512	2.1559	2.1559	2.2035	2.6919	3.4698	2.6919	3.4698
C3	2.3933	1.5167		2.5578	3.8665	3.8665	1.0904	1.0963	1.0963	2.6803	4.0731	4.5754	4.0731	4.5754
C4	2.3673	1.4935	2.5578		1.5227	1.5227	3.4796	2.8216	2.8216	1.0843	2.2154	2.2357	2.2154	2.2357
C5	2.9228	2.5739	3.8665	1.5227		1.4886	4.6641	4.3069	3.9912	2.2395	1.0839	1.0839	2.2082	2.2270
C6	2.9228	2.5739	3.8665	1.5227	1.4886		4.6641	3.9912	4.3069	2.2395	2.2082	2.2270	1.0839	1.0839
H7	2.5360	2.1512	1.0904	3.4796	4.6641	4.6641		1.7890	1.7890	3.7457	4.6691	5.4572	4.6691	5.4572
H8	3.1081	2.1559	1.0963	2.8216	4.3069	3.9912	1.7890		1.7596	2.6806	4.7206	4.9610	4.2319	4.4875
H9	3.1081	2.1559	1.0963	2.8216	3.9912	4.3069	1.7890	1.7596		2.6806	4.2319	4.4875	4.7206	4.9610
H10	3.2942	2.2035	2.6803	1.0843	2.2395	2.2395	3.7457	2.6806	2.6806		3.0991	2.5169	3.0991	2.5169
H11	2.6221	2.6919	4.0731	2.2154	1.0839	2.2082	4.6691	4.7206	4.2319	3.0991		1.8362	2.4863	3.1134
H12	3.9528	3.4698	4.5754	2.2357	1.0839	2.2270	5.4572	4.9610	4.4875	2.5169	1.8362		3.1134	2.5425
H13	2.6221	2.6919	4.0731	2.2154	2.2082	1.0839	4.6691	4.2319	4.7206	3.0991	2.4863	3.1134		1.8362
H14	3.9528	3.4698	4.5754	2.2357	2.2270	1.0839	5.4572	4.4875	4.9610	2.5169	3.1134	2.5425	1.8362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.041	O1	C2	C4	121.605
C2	C3	H7	110.132	C2	C3	H8	110.152
C2	C3	H9	110.152	C2	C4	C5	117.159
C2	C4	C6	117.159	C2	C4	H10	116.576
C3	C2	C4	116.354	C4	C5	C6	60.737
C4	C5	H11	115.376	C4	C5	H12	117.131
C4	C6	C5	60.737	C4	C6	H13	115.376
C4	C6	H14	117.131	C5	C4	C6	58.527
C5	C4	H10	117.431	C5	C6	H13	117.403
C5	C6	H14	119.087	C6	C4	H10	117.431
C6	C5	H11	117.403	C6	C5	H12	119.087
H7	C3	H8	109.799	H7	C3	H9	109.799
H8	C3	H9	106.749	H11	C5	H12	115.787
H13	C6	H14	115.787

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.328
2	C	0.389
3	C	-0.485
4	C	-0.101
5	C	-0.246
6	C	-0.246
7	H	0.140
8	H	0.139
9	H	0.139
10	H	0.085
11	H	0.139
12	H	0.117
13	H	0.139
14	H	0.117

	x	y	z	Total
	2.675	0.017	0.000	2.675
CHELPG
AIM
ESP

	x	y	z
x	7.821	0.211	0.000
y	0.211	9.598	0.000
z	0.000	0.000	6.766

<r²>	168.282
(<r²>)^1/2	12.972

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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