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	hartrees
Energy at 0K	-270.415850
Energy at 298.15K	-270.424586
HF Energy	-270.415850
Nuclear repulsion energy	231.407798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3136	5.63
2	A'	3215	3069	9.64
3	A'	3206	3061	8.54
4	A'	3186	3042	8.79
5	A'	3076	2937	2.40
6	A'	1836	1753	124.00
7	A'	1532	1463	13.00
8	A'	1493	1426	12.56
9	A'	1443	1377	119.07
10	A'	1400	1337	10.05
11	A'	1258	1201	1.52
12	A'	1214	1159	91.19
13	A'	1128	1077	14.87
14	A'	1075	1027	12.57
15	A'	990	945	49.09
16	A'	955	912	7.10
17	A'	823	786	2.31
18	A'	768	733	0.14
19	A'	596	569	11.29
20	A'	376	359	4.25
21	A'	255	244	3.91
22	A"	3272	3124	0.71
23	A"	3184	3040	12.73
24	A"	3145	3003	7.24
25	A"	1503	1435	10.27
26	A"	1486	1418	3.72
27	A"	1224	1168	0.17
28	A"	1142	1091	2.55
29	A"	1104	1054	1.37
30	A"	1063	1015	6.15
31	A"	911	870	0.20
32	A"	858	819	4.65
33	A"	609	582	1.49
34	A"	277	265	0.36
35	A"	145	139	0.10
36	A"	79	75	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.469	-0.540	0.000
C2	-0.272	-0.752	0.000
C3	0.292	-2.150	0.000
C4	0.705	0.368	0.000
C5	0.292	1.620	0.740
C6	0.292	1.620	-0.740
H7	-0.516	-2.879	0.000
H8	0.926	-2.301	-0.879
H9	0.926	-2.301	0.879
H10	1.757	0.105	0.000
H11	-0.669	1.566	1.237
H12	1.068	2.163	1.267
H13	-0.669	1.566	-1.237
H14	1.068	2.163	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2153	2.3863	2.3562	2.8835	2.8835	2.5261	3.1003	3.1003	3.2900	2.5699	3.9173	2.5699	3.9173
C2	1.2153		1.5072	1.4869	2.5484	2.5484	2.1407	2.1465	2.1465	2.2033	2.6577	3.4497	2.6577	3.4497
C3	2.3863	1.5072		2.5510	3.8416	3.8416	1.0888	1.0944	1.0944	2.6885	4.0328	4.5613	4.0328	4.5613
C4	2.3562	1.4869	2.5510		1.5121	1.5121	3.4690	2.8182	2.8182	1.0842	2.2038	2.2270	2.2038	2.2270
C5	2.8835	2.5484	3.8416	1.5121		1.4797	4.6307	4.2890	3.9741	2.2338	1.0839	1.0835	2.1987	2.2188
C6	2.8835	2.5484	3.8416	1.5121	1.4797		4.6307	3.9741	4.2890	2.2338	2.1987	2.2188	1.0839	1.0835
H7	2.5261	2.1407	1.0888	3.4690	4.6307	4.6307		1.7854	1.7854	3.7511	4.6169	5.4348	4.6169	5.4348
H8	3.1003	2.1465	1.0944	2.8182	4.2890	3.9741	1.7854		1.7584	2.6924	4.6880	4.9548	4.1987	4.4827
H9	3.1003	2.1465	1.0944	2.8182	3.9741	4.2890	1.7854	1.7584		2.6924	4.1987	4.4827	4.6880	4.9548
H10	3.2900	2.2033	2.6885	1.0842	2.2338	2.2338	3.7511	2.6924	2.6924		3.0911	2.5134	3.0911	2.5134
H11	2.5699	2.6577	4.0328	2.2038	1.0839	2.1987	4.6169	4.6880	4.1987	3.0911		1.8371	2.4732	3.1051
H12	3.9173	3.4497	4.5613	2.2270	1.0835	2.2188	5.4348	4.9548	4.4827	2.5134	1.8371		3.1051	2.5339
H13	2.5699	2.6577	4.0328	2.2038	2.1987	1.0839	4.6169	4.1987	4.6880	3.0911	2.4732	3.1051		1.8371
H14	3.9173	3.4497	4.5613	2.2270	2.2188	1.0835	5.4348	4.4827	4.9548	2.5134	3.1051	2.5339	1.8371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.087	O1	C2	C4	121.050
C2	C3	H7	110.055	C2	C3	H8	110.185
C2	C3	H9	110.185	C2	C4	C5	116.371
C2	C4	C6	116.371	C2	C4	H10	117.085
C3	C2	C4	116.863	C4	C5	C6	60.706
C4	C5	H11	115.197	C4	C5	H12	117.231
C4	C6	C5	60.706	C4	C6	H13	115.197
C4	C6	H14	117.231	C5	C4	C6	58.589
C5	C4	H10	117.774	C5	C6	H13	117.278
C5	C6	H14	119.111	C6	C4	H10	117.774
C6	C5	H11	117.278	C6	C5	H12	119.111
H7	C3	H8	109.729	H7	C3	H9	109.729
H8	C3	H9	106.906	H11	C5	H12	115.907
H13	C6	H14	115.907

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

using model chemistry: B1B95/6-31G**

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	-0.466
2	C	0.464
3	C	-0.585
4	C	-0.248
5	C	-0.337
6	C	-0.337
7	H	0.198
8	H	0.188
9	H	0.188
10	H	0.169
11	H	0.204
12	H	0.179
13	H	0.204
14	H	0.179

	x	y	z	Total
	2.758	-0.017	0.000	2.758
CHELPG
AIM
ESP

	x	y	z
x	7.582	0.202	0.000
y	0.202	8.992	0.000
z	0.000	0.000	6.414

<r²>	166.182
(<r²>)^1/2	12.891

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

using model chemistry: B1B95/6-31G**

States and conformations

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