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	hartrees
Energy at 0K	-270.541969
Energy at 298.15K	-270.550581
HF Energy	-270.541969
Nuclear repulsion energy	231.087792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3118	4.18
2	A'	3177	3055	8.54
3	A'	3156	3035	9.55
4	A'	3143	3022	10.24
5	A'	3036	2920	2.49
6	A'	1785	1716	141.53
7	A'	1486	1429	12.14
8	A'	1456	1400	15.23
9	A'	1414	1360	111.09
10	A'	1369	1317	16.30
11	A'	1228	1181	4.74
12	A'	1192	1147	87.41
13	A'	1109	1066	15.48
14	A'	1055	1015	9.72
15	A'	968	931	56.01
16	A'	930	894	11.60
17	A'	807	776	2.84
18	A'	752	723	0.27
19	A'	594	571	9.87
20	A'	372	358	4.31
21	A'	235	226	4.45
22	A"	3228	3104	0.37
23	A"	3142	3021	14.28
24	A"	3099	2980	6.70
25	A"	1468	1412	9.32
26	A"	1448	1393	5.07
27	A"	1209	1162	0.28
28	A"	1124	1081	1.62
29	A"	1094	1052	2.23
30	A"	1046	1006	4.36
31	A"	880	846	0.19
32	A"	840	808	5.40
33	A"	602	579	0.99
34	A"	254	244	0.34
35	A"	138	133	0.03
36	A"	64	62	1.98

Atom	x (Å)	y (Å)	z (Å)
O1	-1.478	-0.562	0.000
C2	-0.282	-0.756	0.000
C3	0.300	-2.146	0.000
C4	0.692	0.368	0.000
C5	0.300	1.630	0.740
C6	0.300	1.630	-0.740
H7	-0.497	-2.886	0.000
H8	0.936	-2.286	-0.878
H9	0.936	-2.286	0.878
H10	1.741	0.100	0.000
H11	-0.661	1.596	1.237
H12	1.087	2.155	1.265
H13	-0.661	1.596	-1.237
H14	1.087	2.155	-1.265

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2125	2.3818	2.3614	2.9174	2.9174	2.5234	3.0946	3.0946	3.2864	2.6183	3.9442	2.6183	3.9442
C2	1.2125		1.5071	1.4872	2.5644	2.5644	2.1414	2.1440	2.1440	2.1960	2.6843	3.4558	2.6843	3.4558
C3	2.3818	1.5071		2.5450	3.8478	3.8478	1.0874	1.0933	1.0933	2.6688	4.0569	4.5516	4.0569	4.5516
C4	2.3614	1.4872	2.5450		1.5143	1.5143	3.4651	2.8066	2.8066	1.0822	2.2064	2.2240	2.2064	2.2240
C5	2.9174	2.5644	3.8478	1.5143		1.4807	4.6451	4.2846	3.9698	2.2279	1.0817	1.0816	2.1986	2.2170
C6	2.9174	2.5644	3.8478	1.5143	1.4807		4.6451	3.9698	4.2846	2.2279	2.1986	2.2170	1.0817	1.0816
H7	2.5234	2.1414	1.0874	3.4651	4.6451	4.6451		1.7846	1.7846	3.7318	4.6529	5.4332	4.6529	5.4332
H8	3.0946	2.1440	1.0933	2.8066	4.2846	3.9698	1.7846		1.7553	2.6669	4.7007	4.9331	4.2135	4.4604
H9	3.0946	2.1440	1.0933	2.8066	3.9698	4.2846	1.7846	1.7553		2.6669	4.2135	4.4604	4.7007	4.9331
H10	3.2864	2.1960	2.6688	1.0822	2.2279	2.2279	3.7318	2.6669	2.6669		3.0878	2.4997	3.0878	2.4997
H11	2.6183	2.6843	4.0569	2.2064	1.0817	2.1986	4.6529	4.7007	4.2135	3.0878		1.8345	2.4743	3.1023
H12	3.9442	3.4558	4.5516	2.2240	1.0816	2.2170	5.4332	4.9331	4.4604	2.4997	1.8345		3.1023	2.5295
H13	2.6183	2.6843	4.0569	2.2064	2.1986	1.0817	4.6529	4.2135	4.7007	3.0878	2.4743	3.1023		1.8345
H14	3.9442	3.4558	4.5516	2.2240	2.2170	1.0816	5.4332	4.4604	4.9331	2.4997	3.1023	2.5295	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.905	O1	C2	C4	121.689
C2	C3	H7	110.200	C2	C3	H8	110.052
C2	C3	H9	110.052	C2	C4	C5	117.376
C2	C4	C6	117.376	C2	C4	H10	116.558
C3	C2	C4	116.406	C4	C5	C6	60.731
C4	C5	H11	115.395	C4	C5	H12	116.928
C4	C6	C5	60.731	C4	C6	H13	115.395
C4	C6	H14	116.928	C5	C4	C6	58.539
C5	C4	H10	117.225	C5	C6	H13	117.340
C5	C6	H14	119.001	C6	C4	H10	117.225
C6	C5	H11	117.340	C6	C5	H12	119.001
H7	C3	H8	109.843	H7	C3	H9	109.843
H8	C3	H9	106.793	H11	C5	H12	115.988
H13	C6	H14	115.988

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.299
2	C	0.212
3	C	-0.280
4	C	-0.102
5	C	-0.202
6	C	-0.202
7	H	0.108
8	H	0.099
9	H	0.099
10	H	0.107
11	H	0.122
12	H	0.108
13	H	0.122
14	H	0.108

	x	y	z	Total
	2.847	0.027	0.000	2.847
CHELPG
AIM
ESP

	x	y	z
x	8.415	0.142	0.000
y	0.142	10.434	0.000
z	0.000	0.000	7.447

<r²>	167.323
(<r²>)^1/2	12.935

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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