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	hartrees
Energy at 0K	-268.989159
Energy at 298.15K	-268.997946
HF Energy	-268.989159
Nuclear repulsion energy	230.627207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3153	1.43
2	A'	3254	3106	3.31
3	A'	3195	3050	4.84
4	A'	3194	3049	9.39
5	A'	3071	2932	1.03
6	A'	1761	1681	66.55
7	A'	1522	1453	9.50
8	A'	1510	1441	13.07
9	A'	1433	1368	45.68
10	A'	1417	1352	100.36
11	A'	1222	1166	76.75
12	A'	1210	1155	25.61
13	A'	1138	1086	16.99
14	A'	1096	1046	17.80
15	A'	994	949	40.31
16	A'	913	871	25.09
17	A'	828	791	3.42
18	A'	778	742	0.18
19	A'	596	569	5.81
20	A'	389	371	6.01
21	A'	258	246	5.32
22	A"	3287	3137	0.47
23	A"	3193	3048	7.69
24	A"	3135	2992	4.33
25	A"	1544	1474	15.61
26	A"	1489	1422	10.81
27	A"	1237	1181	0.00
28	A"	1155	1103	1.39
29	A"	1148	1096	6.52
30	A"	1098	1049	11.39
31	A"	910	869	2.33
32	A"	832	794	4.63
33	A"	649	620	0.43
34	A"	272	259	0.06
35	A"	148	141	0.43
36	A"	76	73	2.60

Atom	x (Å)	y (Å)	z (Å)
O1	-1.325	-0.838	0.000
C2	-0.090	-0.788	0.000
C3	0.783	-2.023	0.000
C4	0.628	0.509	0.000
C5	-0.090	1.634	0.750
C6	-0.090	1.634	-0.750
H7	0.157	-2.916	0.000
H8	1.430	-2.022	-0.885
H9	1.430	-2.022	0.885
H10	1.708	0.484	0.000
H11	-1.010	1.333	1.236
H12	0.527	2.357	1.268
H13	-1.010	1.333	-1.236
H14	0.527	2.357	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2357	2.4177	2.3724	2.8639	2.8639	2.5519	3.1265	3.1265	3.3088	2.5186	3.9047	2.5186	3.9047
C2	1.2357		1.5122	1.4823	2.5358	2.5358	2.1422	2.1488	2.1488	2.2027	2.6216	3.4464	2.6216	3.4464
C3	2.4177	1.5122		2.5362	3.8339	3.8339	1.0906	1.0965	1.0965	2.6717	4.0003	4.5663	4.0003	4.5663
C4	2.3724	1.4823	2.5362		1.5313	1.5313	3.4568	2.7983	2.7983	1.0808	2.2111	2.2434	2.2111	2.2434
C5	2.8639	2.5358	3.8339	1.5313		1.4997	4.6183	4.2839	3.9620	2.2629	1.0830	1.0823	2.2093	2.2306
C6	2.8639	2.5358	3.8339	1.5313	1.4997		4.6183	3.9620	4.2839	2.2629	2.2093	2.2306	1.0830	1.0823
H7	2.5519	2.1422	1.0906	3.4568	4.6183	4.6183		1.7900	1.7900	3.7367	4.5764	5.4354	4.5764	5.4354
H8	3.1265	2.1488	1.0965	2.7983	4.2839	3.9620	1.7900		1.7699	2.6716	4.6592	4.9619	4.1631	4.4868
H9	3.1265	2.1488	1.0965	2.7983	3.9620	4.2839	1.7900	1.7699		2.6716	4.1631	4.4868	4.6592	4.9619
H10	3.3088	2.2027	2.6717	1.0808	2.2629	2.2629	3.7367	2.6716	2.6716		3.1043	2.5516	3.1043	2.5516
H11	2.5186	2.6216	4.0003	2.2111	1.0830	2.2093	4.5764	4.6592	4.1631	3.1043		1.8467	2.4726	3.1117
H12	3.9047	3.4464	4.5663	2.2434	1.0823	2.2306	5.4354	4.9619	4.4868	2.5516	1.8467		3.1117	2.5366
H13	2.5186	2.6216	4.0003	2.2111	2.2093	1.0830	4.5764	4.1631	4.6592	3.1043	2.4726	3.1117		1.8467
H14	3.9047	3.4464	4.5663	2.2434	2.2306	1.0823	5.4354	4.4868	4.9619	2.5516	3.1117	2.5366	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.930	O1	C2	C4	121.314
C2	C3	H7	109.714	C2	C3	H8	109.891
C2	C3	H9	109.891	C2	C4	C5	114.580
C2	C4	C6	114.580	C2	C4	H10	117.648
C3	C2	C4	115.755	C4	C5	C6	60.680
C4	C5	H11	114.424	C4	C5	H12	117.230
C4	C6	C5	60.680	C4	C6	H13	114.424
C4	C6	H14	117.230	C5	C4	C6	58.639
C5	C4	H10	119.062	C5	C6	H13	116.691
C5	C6	H14	118.621	C6	C4	H10	119.062
C6	C5	H11	116.691	C6	C5	H12	118.621
H7	C3	H8	109.850	H7	C3	H9	109.850
H8	C3	H9	107.618	H11	C5	H12	117.051
H13	C6	H14	117.051

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

using model chemistry: mPW1PW91/3-21G

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	-0.479
2	C	0.492
3	C	-0.706
4	C	-0.457
5	C	-0.399
6	C	-0.399
7	H	0.250
8	H	0.242
9	H	0.242
10	H	0.225
11	H	0.259
12	H	0.236
13	H	0.259
14	H	0.236

	x	y	z	Total
	2.658	0.543	0.000	2.713
CHELPG
AIM
ESP

	x	y	z
x	7.061	-0.170	0.000
y	-0.170	8.381	0.000
z	0.000	0.000	5.937

<r²>	166.166
(<r²>)^1/2	12.891

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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