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	hartrees
Energy at 0K	-269.072096
Energy at 298.15K	-269.080602
HF Energy	-269.072096
Nuclear repulsion energy	231.942488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3132	0.84
2	A'	3122	3063	5.54
3	A'	3120	3062	5.01
4	A'	3089	3031	6.52
5	A'	2987	2931	0.69
6	A'	1784	1750	101.62
7	A'	1456	1429	29.04
8	A'	1420	1393	19.43
9	A'	1394	1368	141.02
10	A'	1329	1305	22.55
11	A'	1226	1203	5.02
12	A'	1177	1155	60.96
13	A'	1082	1062	16.57
14	A'	1024	1005	14.78
15	A'	962	944	41.65
16	A'	938	920	0.49
17	A'	792	777	4.36
18	A'	757	743	0.57
19	A'	585	574	8.93
20	A'	368	361	4.73
21	A'	242	238	4.81
22	A"	3179	3120	0.67
23	A"	3090	3032	7.75
24	A"	3058	3001	1.89
25	A"	1427	1401	13.90
26	A"	1393	1367	9.59
27	A"	1174	1152	0.06
28	A"	1084	1064	2.46
29	A"	1048	1028	1.04
30	A"	1015	996	10.05
31	A"	878	862	0.26
32	A"	823	808	4.57
33	A"	589	578	0.45
34	A"	252	247	0.19
35	A"	131	129	0.46
36	A"	80	79	2.40

Atom	x (Å)	y (Å)	z (Å)
O1	-1.308	-0.834	0.000
C2	-0.086	-0.786	0.000
C3	0.762	-2.017	0.000
C4	0.618	0.513	0.000
C5	-0.086	1.628	0.738
C6	-0.086	1.628	-0.738
H7	0.127	-2.915	0.000
H8	1.425	-2.026	-0.885
H9	1.425	-2.026	0.885
H10	1.713	0.497	0.000
H11	-1.015	1.323	1.232
H12	0.537	2.349	1.276
H13	-1.015	1.323	-1.232
H14	0.537	2.349	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2231	2.3840	2.3501	2.8461	2.8461	2.5280	3.1100	3.1100	3.3015	2.5013	3.8940	2.5013	3.8940
C2	1.2231		1.4950	1.4769	2.5240	2.5240	2.1402	2.1456	2.1456	2.2096	2.6129	3.4409	2.6129	3.4409
C3	2.3840	1.4950		2.5340	3.8144	3.8144	1.0996	1.1056	1.1056	2.6880	3.9787	4.5537	3.9787	4.5537
C4	2.3501	1.4769	2.5340		1.5110	1.5110	3.4630	2.8071	2.8071	1.0956	2.2001	2.2369	2.2001	2.2369
C5	2.8461	2.5240	3.8144	1.5110		1.4755	4.6077	4.2740	3.9569	2.2496	1.0959	1.0941	2.1993	2.2275
C6	2.8461	2.5240	3.8144	1.5110	1.4755		4.6077	3.9569	4.2740	2.2496	2.1993	2.2275	1.0959	1.0941
H7	2.5280	2.1402	1.0996	3.4630	4.6077	4.6077		1.8046	1.8046	3.7627	4.5589	5.4316	4.5589	5.4316
H8	3.1100	2.1456	1.1056	2.8071	4.2740	3.9569	1.8046		1.7693	2.6891	4.6528	4.9590	4.1580	4.4808
H9	3.1100	2.1456	1.1056	2.8071	3.9569	4.2740	1.8046	1.7693		2.6891	4.1580	4.4808	4.6528	4.9590
H10	3.3015	2.2096	2.6880	1.0956	2.2496	2.2496	3.7627	2.6891	2.6891		3.1055	2.5374	3.1055	2.5374
H11	2.5013	2.6129	3.9787	2.2001	1.0959	2.1993	4.5589	4.6528	4.1580	3.1055		1.8613	2.4643	3.1228
H12	3.8940	3.4409	4.5537	2.2369	1.0941	2.2275	5.4316	4.9590	4.4808	2.5374	1.8613		3.1228	2.5515
H13	2.5013	2.6129	3.9787	2.2001	2.1993	1.0959	4.5589	4.1580	4.6528	3.1055	2.4643	3.1228		1.8613
H14	3.8940	3.4409	4.5537	2.2369	2.2275	1.0941	5.4316	4.4808	4.9590	2.5374	3.1228	2.5515	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.272	O1	C2	C4	120.726
C2	C3	H7	110.219	C2	C3	H8	110.290
C2	C3	H9	110.290	C2	C4	C5	115.278
C2	C4	C6	115.278	C2	C4	H10	117.621
C3	C2	C4	117.002	C4	C5	C6	60.774
C4	C5	H11	114.174	C4	C5	H12	117.433
C4	C6	C5	60.774	C4	C6	H13	114.174
C4	C6	H14	117.433	C5	C4	C6	58.452
C5	C4	H10	118.449	C5	C6	H13	116.816
C5	C6	H14	119.451	C6	C4	H10	118.449
C6	C5	H11	116.816	C6	C5	H12	119.451
H7	C3	H8	109.839	H7	C3	H9	109.839
H8	C3	H9	106.288	H11	C5	H12	116.407
H13	C6	H14	116.407

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

using model chemistry: LSDA/6-31G*

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	-0.412
2	C	0.408
3	C	-0.639
4	C	-0.202
5	C	-0.358
6	C	-0.358
7	H	0.207
8	H	0.203
9	H	0.203
10	H	0.165
11	H	0.207
12	H	0.184
13	H	0.207
14	H	0.184

	x	y	z
x	7.797	-0.160	0.000
y	-0.160	9.524	0.000
z	0.000	0.000	6.556

<r²>	164.608
(<r²>)^1/2	12.830

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

using model chemistry: LSDA/6-31G*

States and conformations

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