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	hartrees
Energy at 0K	-270.258995
Energy at 298.15K	-270.267455
HF Energy	-270.258995
Nuclear repulsion energy	229.321353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3134	10.22
2	A'	3096	3064	13.77
3	A'	3087	3055	12.83
4	A'	3067	3035	13.40
5	A'	2966	2936	3.98
6	A'	1718	1700	118.84
7	A'	1448	1433	10.10
8	A'	1433	1418	19.22
9	A'	1371	1356	115.86
10	A'	1336	1322	17.19
11	A'	1202	1190	3.50
12	A'	1159	1147	86.96
13	A'	1081	1070	17.76
14	A'	1014	1004	11.50
15	A'	939	930	60.68
16	A'	908	899	8.70
17	A'	790	782	3.93
18	A'	736	728	0.33
19	A'	576	570	7.72
20	A'	365	361	4.06
21	A'	233	230	3.95
22	A"	3152	3119	0.41
23	A"	3066	3034	20.30
24	A"	3027	2995	10.33
25	A"	1441	1426	11.83
26	A"	1410	1396	6.47
27	A"	1181	1168	0.29
28	A"	1088	1076	2.34
29	A"	1042	1032	1.27
30	A"	1013	1003	6.13
31	A"	845	837	0.21
32	A"	815	807	4.95
33	A"	586	580	0.75
34	A"	244	242	0.15
35	A"	141	139	0.15
36	A"	68	67	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.557	0.000
C2	-0.281	-0.760	0.000
C3	0.300	-2.162	0.000
C4	0.703	0.367	0.000
C5	0.300	1.640	0.745
C6	0.300	1.640	-0.745
H7	-0.506	-2.905	0.000
H8	0.942	-2.313	-0.884
H9	0.942	-2.313	0.884
H10	1.763	0.102	0.000
H11	-0.669	1.596	1.247
H12	1.090	2.172	1.278
H13	-0.669	1.596	-1.247
H14	1.090	2.172	-1.278

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2254	2.4037	2.3792	2.9298	2.9298	2.5452	3.1271	3.1271	3.3187	2.6196	3.9672	2.6196	3.9672
C2	1.2254		1.5175	1.4960	2.5788	2.5788	2.1568	2.1659	2.1659	2.2183	2.6931	3.4802	2.6931	3.4802
C3	2.4037	1.5175		2.5606	3.8734	3.8734	1.0969	1.1031	1.1031	2.6949	4.0755	4.5870	4.0755	4.5870
C4	2.3792	1.4960	2.5606		1.5284	1.5284	3.4884	2.8328	2.8328	1.0931	2.2236	2.2456	2.2236	2.2456
C5	2.9298	2.5788	3.8734	1.5284		1.4906	4.6751	4.3234	4.0070	2.2495	1.0919	1.0917	2.2156	2.2367
C6	2.9298	2.5788	3.8734	1.5284	1.4906		4.6751	4.0070	4.3234	2.2495	2.2156	2.2367	1.0919	1.0917
H7	2.5452	2.1568	1.0969	3.4884	4.6751	4.6751		1.7972	1.7972	3.7670	4.6727	5.4737	4.6727	5.4737
H8	3.1271	2.1659	1.1031	2.8328	4.3234	4.0070	1.7972		1.7685	2.6998	4.7345	4.9820	4.2433	4.5054
H9	3.1271	2.1659	1.1031	2.8328	4.0070	4.3234	1.7972	1.7685		2.6998	4.2433	4.5054	4.7345	4.9820
H10	3.3187	2.2183	2.6949	1.0931	2.2495	2.2495	3.7670	2.6998	2.6998		3.1145	2.5249	3.1145	2.5249
H11	2.6196	2.6931	4.0755	2.2236	1.0919	2.2156	4.6727	4.7345	4.2433	3.1145		1.8512	2.4934	3.1308
H12	3.9672	3.4802	4.5870	2.2456	1.0917	2.2367	5.4737	4.9820	4.5054	2.5249	1.8512		3.1308	2.5567
H13	2.6196	2.6931	4.0755	2.2236	2.2156	1.0919	4.6727	4.2433	4.7345	3.1145	2.4934	3.1308		1.8512
H14	3.9672	3.4802	4.5870	2.2456	2.2367	1.0917	5.4737	4.5054	4.9820	2.5249	3.1308	2.5567	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.045	O1	C2	C4	121.594
C2	C3	H7	110.133	C2	C3	H8	110.485
C2	C3	H9	110.485	C2	C4	C5	116.996
C2	C4	C6	116.996	C2	C4	H10	117.058
C3	C2	C4	116.360	C4	C5	C6	60.815
C4	C5	H11	115.098	C4	C5	H12	116.993
C4	C6	C5	60.815	C4	C6	H13	115.098
C4	C6	H14	116.993	C5	C4	C6	58.370
C5	C4	H10	117.235	C5	C6	H13	117.336
C5	C6	H14	119.227	C6	C4	H10	117.235
C6	C5	H11	117.336	C6	C5	H12	119.227
H7	C3	H8	109.549	H7	C3	H9	109.549
H8	C3	H9	106.572	H11	C5	H12	115.936
H13	C6	H14	115.936

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

using model chemistry: PBEPBE/6-311G*

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	-0.289
2	C	0.305
3	C	-0.726
4	C	-0.332
5	C	-0.406
6	C	-0.406
7	H	0.240
8	H	0.237
9	H	0.237
10	H	0.206
11	H	0.241
12	H	0.226
13	H	0.241
14	H	0.226

	x	y	z	Total
	2.722	0.065	0.000	2.723
CHELPG
AIM
ESP

	x	y	z
x	8.317	0.174	0.000
y	0.174	10.435	0.000
z	0.000	0.000	7.152

<r²>	169.562
(<r²>)^1/2	13.022

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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