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	hartrees
Energy at 0K	-270.465807
Energy at 298.15K	-270.474390
HF Energy	-270.465807
Nuclear repulsion energy	230.139896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3130	4.05
2	A'	3188	3061	9.58
3	A'	3179	3052	8.75
4	A'	3158	3032	10.30
5	A'	3049	2927	3.29
6	A'	1788	1716	159.74
7	A'	1498	1438	15.27
8	A'	1463	1405	15.74
9	A'	1422	1365	116.41
10	A'	1378	1323	17.46
11	A'	1232	1183	5.00
12	A'	1197	1150	88.20
13	A'	1111	1067	17.40
14	A'	1059	1017	11.53
15	A'	972	933	51.91
16	A'	934	897	16.31
17	A'	811	778	2.59
18	A'	755	725	0.31
19	A'	593	569	9.30
20	A'	374	359	4.07
21	A'	234	224	4.73
22	A"	3247	3117	0.53
23	A"	3156	3030	13.82
24	A"	3119	2995	6.68
25	A"	1475	1416	12.10
26	A"	1454	1396	4.54
27	A"	1208	1160	0.35
28	A"	1123	1078	2.55
29	A"	1091	1047	3.02
30	A"	1047	1005	4.77
31	A"	880	845	0.06
32	A"	841	808	6.13
33	A"	602	578	1.36
34	A"	253	243	0.30
35	A"	134	128	0.02
36	A"	66	64	2.23

Atom	x (Å)	y (Å)	z (Å)
O1	-1.486	-0.566	0.000
C2	-0.280	-0.760	0.000
C3	0.301	-2.154	0.000
C4	0.693	0.370	0.000
C5	0.301	1.637	0.743
C6	0.301	1.637	-0.743
H7	-0.499	-2.895	0.000
H8	0.939	-2.297	-0.881
H9	0.939	-2.297	0.881
H10	1.746	0.100	0.000
H11	-0.662	1.607	1.242
H12	1.092	2.161	1.270
H13	-0.662	1.607	-1.242
H14	1.092	2.161	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2213	2.3910	2.3712	2.9319	2.9319	2.5297	3.1067	3.1067	3.2991	2.6344	3.9617	2.6344	3.9617
C2	1.2213		1.5108	1.4909	2.5755	2.5755	2.1467	2.1505	2.1505	2.2003	2.6999	3.4681	2.6999	3.4681
C3	2.3910	1.5108		2.5543	3.8632	3.8632	1.0908	1.0965	1.0965	2.6769	4.0763	4.5674	4.0763	4.5674
C4	2.3712	1.4909	2.5543		1.5202	1.5202	3.4759	2.8195	2.8195	1.0866	2.2161	2.2319	2.2161	2.2319
C5	2.9319	2.5755	3.8632	1.5202		1.4860	4.6617	4.3035	3.9878	2.2365	1.0858	1.0857	2.2072	2.2257
C6	2.9319	2.5755	3.8632	1.5202	1.4860		4.6617	3.9878	4.3035	2.2365	2.2072	2.2257	1.0858	1.0857
H7	2.5297	2.1467	1.0908	3.4759	4.6617	4.6617		1.7890	1.7890	3.7427	4.6729	5.4509	4.6729	5.4509
H8	3.1067	2.1505	1.0965	2.8195	4.3035	3.9878	1.7890		1.7615	2.6780	4.7235	4.9525	4.2348	4.4780
H9	3.1067	2.1505	1.0965	2.8195	3.9878	4.3035	1.7890	1.7615		2.6780	4.2348	4.4780	4.7235	4.9525
H10	3.2991	2.2003	2.6769	1.0866	2.2365	2.2365	3.7427	2.6780	2.6780		3.1006	2.5080	3.1006	2.5080
H11	2.6344	2.6999	4.0763	2.2161	1.0858	2.2072	4.6729	4.7235	4.2348	3.1006		1.8406	2.4850	3.1145
H12	3.9617	3.4681	4.5674	2.2319	1.0857	2.2257	5.4509	4.9525	4.4780	2.5080	1.8406		3.1145	2.5403
H13	2.6344	2.6999	4.0763	2.2161	2.2072	1.0858	4.6729	4.2348	4.7235	3.1006	2.4850	3.1145		1.8406
H14	3.9617	3.4681	4.5674	2.2319	2.2257	1.0857	5.4509	4.4780	4.9525	2.5080	3.1145	2.5403	1.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.768	O1	C2	C4	121.601
C2	C3	H7	110.158	C2	C3	H8	110.118
C2	C3	H9	110.118	C2	C4	C5	117.589
C2	C4	C6	117.589	C2	C4	H10	116.341
C3	C2	C4	116.631	C4	C5	C6	60.742
C4	C5	H11	115.498	C4	C5	H12	116.862
C4	C6	C5	60.742	C4	C6	H13	115.498
C4	C6	H14	116.862	C5	C4	C6	58.516
C5	C4	H10	117.200	C5	C6	H13	117.389
C5	C6	H14	119.050	C6	C4	H10	117.200
C6	C5	H11	117.389	C6	C5	H12	119.050
H7	C3	H8	109.754	H7	C3	H9	109.754
H8	C3	H9	106.882	H11	C5	H12	115.900
H13	C6	H14	115.900

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

using model chemistry: B3PW91/6-31+G**

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	-0.454
2	C	0.267
3	C	-0.560
4	C	0.076
5	C	-0.389
6	C	-0.389
7	H	0.197
8	H	0.184
9	H	0.184
10	H	0.157
11	H	0.195
12	H	0.168
13	H	0.195
14	H	0.168

	x	y	z	Total
	3.066	0.081	0.000	3.067
CHELPG
AIM
ESP

	x	y	z
x	8.636	0.145	0.000
y	0.145	10.346	0.000
z	0.000	0.000	7.466

<r²>	168.685
(<r²>)^1/2	12.988

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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