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	hartrees
Energy at 0K	-267.033241
Energy at 298.15K	-267.041431
HF Energy	-267.033241
Nuclear repulsion energy	226.190925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3170	3.27
2	A'	3534	3121	0.48
3	A'	3499	3090	1.01
4	A'	3436	3034	2.57
5	A'	3340	2949	1.84
6	A'	1887	1666	24.76
7	A'	1663	1468	6.05
8	A'	1633	1442	7.42
9	A'	1536	1356	11.22
10	A'	1493	1318	38.22
11	A'	1327	1171	0.77
12	A'	1242	1097	90.03
13	A'	1225	1081	15.95
14	A'	1173	1036	9.56
15	A'	1066	942	17.52
16	A'	1019	900	0.16
17	A'	845	746	0.95
18	A'	787	695	0.94
19	A'	583	515	6.90
20	A'	361	319	1.21
21	A'	197	174	1.48
22	A"	3585	3165	0.01
23	A"	3506	3096	0.07
24	A"	3428	3027	5.14
25	A"	1664	1469	6.07
26	A"	1584	1399	1.27
27	A"	1297	1146	0.04
28	A"	1240	1095	1.14
29	A"	1217	1075	1.42
30	A"	1122	991	2.88
31	A"	1031	910	2.88
32	A"	899	793	1.22
33	A"	601	530	0.13
34	A"	241	212	0.01
35	A"	154	136	0.03
36	A"	30	26	0.77

Atom	x (Å)	y (Å)	z (Å)
O1	-1.545	-0.580	0.000
C2	-0.313	-0.773	0.000
C3	0.327	-2.187	0.000
C4	0.697	0.383	0.000
C5	0.327	1.658	0.754
C6	0.327	1.658	-0.754
H7	-0.453	-2.958	0.000
H8	0.960	-2.312	-0.889
H9	0.960	-2.312	0.889
H10	1.750	0.089	0.000
H11	-0.644	1.661	1.257
H12	1.121	2.191	1.280
H13	-0.644	1.661	-1.257
H14	1.121	2.191	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2472	2.4665	2.4403	3.0130	3.0130	2.6165	3.1718	3.1718	3.3621	2.7234	4.0529	2.7234	4.0529
C2	1.2472		1.5513	1.5356	2.6243	2.6243	2.1890	2.1852	2.1852	2.2357	2.7602	3.5332	2.7602	3.5332
C3	2.4665	1.5513		2.5970	3.9179	3.9179	1.0961	1.0983	1.0983	2.6846	4.1632	4.6302	4.1632	4.6302
C4	2.4403	1.5356	2.5970		1.5263	1.5263	3.5337	2.8501	2.8501	1.0933	2.2386	2.2553	2.2386	2.2553
C5	3.0130	2.6243	3.9179	1.5263		1.5075	4.7413	4.3424	4.0221	2.2485	1.0929	1.0923	2.2325	2.2477
C6	3.0130	2.6243	3.9179	1.5263	1.5075		4.7413	4.0221	4.3424	2.2485	2.2325	2.2477	1.0929	1.0923
H7	2.6165	2.1890	1.0961	3.5337	4.7413	4.7413		1.7894	1.7894	3.7598	4.7912	5.5344	4.7912	5.5344
H8	3.1718	2.1852	1.0983	2.8501	4.3424	4.0221	1.7894		1.7774	2.6794	4.7919	5.0007	4.3005	4.5230
H9	3.1718	2.1852	1.0983	2.8501	4.0221	4.3424	1.7894	1.7774		2.6794	4.3005	4.5230	4.7919	5.0007
H10	3.3621	2.2357	2.6846	1.0933	2.2485	2.2485	3.7598	2.6794	2.6794		3.1277	2.5403	3.1277	2.5403
H11	2.7234	2.7602	4.1632	2.2386	1.0929	2.2325	4.7912	4.7919	4.3005	3.1277		1.8428	2.5139	3.1355
H12	4.0529	3.5332	4.6302	2.2553	1.0923	2.2477	5.5344	5.0007	4.5230	2.5403	1.8428		3.1355	2.5599
H13	2.7234	2.7602	4.1632	2.2386	2.2325	1.0929	4.7912	4.3005	4.7919	3.1277	2.5139	3.1355		1.8428
H14	4.0529	3.5332	4.6302	2.2553	2.2477	1.0923	5.5344	4.5230	5.0007	2.5403	3.1355	2.5599	1.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.241	O1	C2	C4	122.204
C2	C3	H7	110.365	C2	C3	H8	109.943
C2	C3	H9	109.943	C2	C4	C5	117.988
C2	C4	C6	117.988	C2	C4	H10	115.496
C3	C2	C4	114.555	C4	C5	C6	60.406
C4	C5	H11	116.480	C4	C5	H12	117.969
C4	C6	C5	60.406	C4	C6	H13	116.480
C4	C6	H14	117.969	C5	C4	C6	59.188
C5	C4	H10	117.307	C5	C6	H13	117.417
C5	C6	H14	118.800	C6	C4	H10	117.307
C6	C5	H11	117.417	C6	C5	H12	118.800
H7	C3	H8	109.259	H7	C3	H9	109.259
H8	C3	H9	108.030	H11	C5	H12	114.982
H13	C6	H14	114.982

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

using model chemistry: B1B95/STO-3G

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	-0.193
2	C	0.163
3	C	-0.251
4	C	-0.111
5	C	-0.165
6	C	-0.165
7	H	0.090
8	H	0.088
9	H	0.088
10	H	0.085
11	H	0.096
12	H	0.089
13	H	0.096
14	H	0.089

	x	y	z	Total
	1.747	-0.053	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	4.467	0.165	0.000
y	0.165	4.966	0.000
z	0.000	0.000	3.290

<r²>	172.445
(<r²>)^1/2	13.132

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

using model chemistry: B1B95/STO-3G

States and conformations

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