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	hartrees
Energy at 0K	-270.654128
Energy at 298.15K	-270.662680
HF Energy	-270.654128
Nuclear repulsion energy	230.322410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3117	6.37
2	A'	3166	3051	10.31
3	A'	3145	3031	13.17
4	A'	3134	3020	12.18
5	A'	3026	2916	3.98
6	A'	1747	1684	139.85
7	A'	1494	1440	8.75
8	A'	1479	1425	16.51
9	A'	1408	1357	103.53
10	A'	1384	1334	9.82
11	A'	1221	1177	10.48
12	A'	1189	1146	86.90
13	A'	1108	1068	15.89
14	A'	1058	1020	10.81
15	A'	964	929	64.64
16	A'	919	886	15.76
17	A'	803	774	2.73
18	A'	746	719	0.35
19	A'	585	563	9.07
20	A'	366	353	4.12
21	A'	227	219	4.42
22	A"	3220	3103	0.44
23	A"	3133	3019	17.27
24	A"	3084	2972	10.48
25	A"	1490	1436	9.70
26	A"	1464	1411	3.56
27	A"	1217	1172	0.29
28	A"	1126	1085	2.15
29	A"	1091	1051	2.33
30	A"	1047	1009	3.47
31	A"	869	838	0.07
32	A"	832	802	5.21
33	A"	595	574	1.44
34	A"	248	239	0.32
35	A"	131	126	0.01
36	A"	66	64	2.13

Atom	x (Å)	y (Å)	z (Å)
O1	-1.484	-0.559	0.000
C2	-0.280	-0.757	0.000
C3	0.300	-2.156	0.000
C4	0.697	0.367	0.000
C5	0.300	1.635	0.743
C6	0.300	1.635	-0.743
H7	-0.501	-2.893	0.000
H8	0.936	-2.297	-0.880
H9	0.936	-2.297	0.880
H10	1.747	0.100	0.000
H11	-0.662	1.598	1.239
H12	1.088	2.159	1.268
H13	-0.662	1.598	-1.239
H14	1.088	2.159	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2199	2.3942	2.3694	2.9234	2.9234	2.5331	3.1066	3.1066	3.2976	2.6195	3.9514	2.6195	3.9514
C2	1.2199		1.5141	1.4898	2.5709	2.5709	2.1476	2.1505	2.1505	2.2011	2.6880	3.4622	2.6880	3.4622
C3	2.3942	1.5141		2.5541	3.8625	3.8625	1.0888	1.0949	1.0949	2.6800	4.0678	4.5660	4.0678	4.5660
C4	2.3694	1.4898	2.5541		1.5215	1.5215	3.4738	2.8162	2.8162	1.0838	2.2123	2.2297	2.2123	2.2297
C5	2.9234	2.5709	3.8625	1.5215		1.4852	4.6580	4.3007	3.9852	2.2362	1.0830	1.0829	2.2030	2.2223
C6	2.9234	2.5709	3.8625	1.5215	1.4852		4.6580	3.9852	4.3007	2.2362	2.2030	2.2223	1.0830	1.0829
H7	2.5331	2.1476	1.0888	3.4738	4.6580	4.6580		1.7872	1.7872	3.7435	4.6616	5.4464	4.6616	5.4464
H8	3.1066	2.1505	1.0949	2.8162	4.3007	3.9852	1.7872		1.7602	2.6793	4.7129	4.9494	4.2248	4.4759
H9	3.1066	2.1505	1.0949	2.8162	3.9852	4.3007	1.7872	1.7602		2.6793	4.2248	4.4759	4.7129	4.9494
H10	3.2976	2.2011	2.6800	1.0838	2.2362	2.2362	3.7435	2.6793	2.6793		3.0952	2.5064	3.0952	2.5064
H11	2.6195	2.6880	4.0678	2.2123	1.0830	2.2030	4.6616	4.7129	4.2248	3.0952		1.8384	2.4781	3.1085
H12	3.9514	3.4622	4.5660	2.2297	1.0829	2.2223	5.4464	4.9494	4.4759	2.5064	1.8384		3.1085	2.5355
H13	2.6195	2.6880	4.0678	2.2123	2.2030	1.0830	4.6616	4.2248	4.7129	3.0952	2.4781	3.1085		1.8384
H14	3.9514	3.4622	4.5660	2.2297	2.2223	1.0829	5.4464	4.4759	4.9494	2.5064	3.1085	2.5355	1.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.888	O1	C2	C4	121.632
C2	C3	H7	110.120	C2	C3	H8	109.987
C2	C3	H9	109.987	C2	C4	C5	117.241
C2	C4	C6	117.241	C2	C4	H10	116.702
C3	C2	C4	116.480	C4	C5	C6	60.786
C4	C5	H11	115.260	C4	C5	H12	116.767
C4	C6	C5	60.786	C4	C6	H13	115.260
C4	C6	H14	116.767	C5	C4	C6	58.428
C5	C4	H10	117.272	C5	C6	H13	117.284
C5	C6	H14	119.009	C6	C4	H10	117.272
C6	C5	H11	117.284	C6	C5	H12	119.009
H7	C3	H8	109.851	H7	C3	H9	109.851
H8	C3	H9	106.994	H11	C5	H12	116.163
H13	C6	H14	116.163

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

using model chemistry: TPSSh/TZVP

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	-0.306
2	C	0.198
3	C	-0.370
4	C	-0.098
5	C	-0.290
6	C	-0.290
7	H	0.140
8	H	0.124
9	H	0.124
10	H	0.159
11	H	0.163
12	H	0.141
13	H	0.163
14	H	0.141

	x	y	z	Total
	2.943	0.070	0.000	2.943
CHELPG
AIM
ESP

	x	y	z
x	8.635	0.172	0.000
y	0.172	10.515	0.000
z	0.000	0.000	7.521

<r²>	168.366
(<r²>)^1/2	12.976

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

using model chemistry: TPSSh/TZVP

States and conformations

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