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	hartrees
Energy at 0K	-270.370856
Energy at 298.15K	-270.363317
HF Energy	-270.565389
Nuclear repulsion energy	230.187484

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	122.233	O1	C2	C4	121.701
C2	C3	H7	109.907	C2	C3	H8	110.246
C2	C3	H9	110.246	C2	C4	C5	117.456
C2	C4	C6	117.456	C2	C4	H10	116.289
C3	C2	C4	116.066	C4	C5	C6	60.646
C4	C5	H11	115.787	C4	C5	H12	117.142
C4	C6	C5	60.646	C4	C6	H13	115.787
C4	C6	H14	117.142	C5	C4	C6	58.709
C5	C4	H10	117.320	C5	C6	H13	117.676
C5	C6	H14	118.975	C6	C4	H10	117.320
C6	C5	H11	117.676	C6	C5	H12	118.975
H7	C3	H8	109.769	H7	C3	H9	109.769
H8	C3	H9	106.856	H11	C5	H12	115.480
H13	C6	H14	115.480

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

using model chemistry: G4

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

<r²>	168.282
(<r²>)^1/2	12.972

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

using model chemistry: G4

States and conformations

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