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	hartrees
Energy at 0K	-269.071335
Energy at 298.15K	-269.079990
HF Energy	-269.071335
Nuclear repulsion energy	229.529256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3159	4.26
2	A'	3220	3109	5.61
3	A'	3164	3055	8.55
4	A'	3157	3049	13.82
5	A'	3040	2936	2.60
6	A'	1701	1643	55.30
7	A'	1522	1470	10.97
8	A'	1501	1450	11.94
9	A'	1425	1377	27.87
10	A'	1391	1343	88.20
11	A'	1200	1159	86.67
12	A'	1187	1146	20.94
13	A'	1118	1079	12.35
14	A'	1083	1046	16.14
15	A'	972	939	52.78
16	A'	886	856	23.85
17	A'	815	787	3.42
18	A'	761	735	0.18
19	A'	577	557	4.95
20	A'	376	363	6.00
21	A'	249	241	4.91
22	A"	3253	3142	0.46
23	A"	3162	3054	12.79
24	A"	3095	2989	8.62
25	A"	1544	1491	12.72
26	A"	1486	1435	7.24
27	A"	1232	1190	0.01
28	A"	1143	1104	3.87
29	A"	1132	1093	2.42
30	A"	1084	1047	8.51
31	A"	892	862	3.31
32	A"	804	777	2.98
33	A"	634	612	0.38
34	A"	266	257	0.07
35	A"	137	132	0.39
36	A"	78	76	2.52

Atom	x (Å)	y (Å)	z (Å)
O1	-1.334	-0.831	0.000
C2	-0.089	-0.789	0.000
C3	0.781	-2.039	0.000
C4	0.638	0.509	0.000
C5	-0.089	1.641	0.753
C6	-0.089	1.641	-0.753
H7	0.148	-2.929	0.000
H8	1.430	-2.041	-0.887
H9	1.430	-2.041	0.887
H10	1.720	0.486	0.000
H11	-1.008	1.331	1.239
H12	0.528	2.365	1.273
H13	-1.008	1.331	-1.239
H14	0.528	2.365	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2457	2.4361	2.3839	2.8686	2.8686	2.5685	3.1452	3.1452	3.3261	2.5136	3.9121	2.5136	3.9121
C2	1.2457		1.5228	1.4876	2.5445	2.5445	2.1527	2.1591	2.1591	2.2134	2.6227	3.4572	2.6227	3.4572
C3	2.4361	1.5228		2.5514	3.8557	3.8557	1.0928	1.0990	1.0990	2.6932	4.0121	4.5911	4.0121	4.5911
C4	2.3839	1.4876	2.5514		1.5422	1.5422	3.4723	2.8132	2.8132	1.0828	2.2187	2.2538	2.2187	2.2538
C5	2.8686	2.5445	3.8557	1.5422		1.5069	4.6378	4.3076	3.9853	2.2753	1.0849	1.0842	2.2163	2.2390
C6	2.8686	2.5445	3.8557	1.5422	1.5069		4.6378	3.9853	4.3076	2.2753	2.2163	2.2390	1.0849	1.0842
H7	2.5685	2.1527	1.0928	3.4723	4.6378	4.6378		1.7946	1.7946	3.7592	4.5851	5.4582	4.5851	5.4582
H8	3.1452	2.1591	1.0990	2.8132	4.3076	3.9853	1.7946		1.7742	2.6932	4.6733	4.9891	4.1764	4.5137
H9	3.1452	2.1591	1.0990	2.8132	3.9853	4.3076	1.7946	1.7742		2.6932	4.1764	4.5137	4.6733	4.9891
H10	3.3261	2.2134	2.6932	1.0828	2.2753	2.2753	3.7592	2.6932	2.6932		3.1140	2.5641	3.1140	2.5641
H11	2.5136	2.6227	4.0121	2.2187	1.0849	2.2163	4.5851	4.6733	4.1764	3.1140		1.8522	2.4787	3.1214
H12	3.9121	3.4572	4.5911	2.2538	1.0842	2.2390	5.4582	4.9891	4.5137	2.5641	1.8522		3.1214	2.5467
H13	2.5136	2.6227	4.0121	2.2187	2.2163	1.0849	4.5851	4.1764	4.6733	3.1140	2.4787	3.1214		1.8522
H14	3.9121	3.4572	4.5911	2.2538	2.2390	1.0842	5.4582	4.5137	4.9891	2.5641	3.1214	2.5467	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.952	O1	C2	C4	121.169
C2	C3	H7	109.681	C2	C3	H8	109.816
C2	C3	H9	109.816	C2	C4	C5	114.228
C2	C4	C6	114.228	C2	C4	H10	118.030
C3	C2	C4	115.879	C4	C5	C6	60.756
C4	C5	H11	114.113	C4	C5	H12	117.137
C4	C6	C5	60.756	C4	C6	H13	114.113
C4	C6	H14	117.137	C5	C4	C6	58.488
C5	C4	H10	119.134	C5	C6	H13	116.608
C5	C6	H14	118.654	C6	C4	H10	119.134
C6	C5	H11	116.608	C6	C5	H12	118.654
H7	C3	H8	109.928	H7	C3	H9	109.928
H8	C3	H9	107.646	H11	C5	H12	117.279
H13	C6	H14	117.279

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

using model chemistry: TPSSh/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	-0.468
2	C	0.475
3	C	-0.662
4	C	-0.439
5	C	-0.379
6	C	-0.379
7	H	0.236
8	H	0.227
9	H	0.227
10	H	0.215
11	H	0.247
12	H	0.225
13	H	0.247
14	H	0.225

	x	y	z	Total
	2.579	0.565	0.000	2.640
CHELPG
AIM
ESP

	x	y	z
x	7.198	-0.189	0.000
y	-0.189	8.729	0.000
z	0.000	0.000	6.042

<r²>	167.517
(<r²>)^1/2	12.943

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

using model chemistry: TPSSh/3-21G*

States and conformations

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