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	hartrees
Energy at 0K	-270.557640
Energy at 298.15K
HF Energy	-270.557640
Nuclear repulsion energy	231.179036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3119	4.31
2	A'	3190	3052	8.53
3	A'	3179	3041	9.76
4	A'	3160	3023	10.50
5	A'	3058	2925	2.83
6	A'	1809	1730	167.23
7	A'	1501	1436	10.58
8	A'	1463	1399	13.22
9	A'	1425	1363	112.24
10	A'	1385	1325	14.09
11	A'	1226	1173	10.73
12	A'	1201	1149	76.82
13	A'	1115	1066	14.39
14	A'	1072	1025	9.29
15	A'	978	935	49.81
16	A'	928	887	20.91
17	A'	822	786	2.84
18	A'	758	725	0.40
19	A'	599	573	10.18
20	A'	379	362	4.13
21	A'	233	223	4.65
22	A"	3247	3106	0.19
23	A"	3157	3020	13.66
24	A"	3124	2988	6.82
25	A"	1481	1417	9.91
26	A"	1461	1398	5.35
27	A"	1223	1170	0.35
28	A"	1128	1079	0.63
29	A"	1105	1057	3.21
30	A"	1056	1010	3.78
31	A"	888	850	0.70
32	A"	839	803	5.89
33	A"	604	577	1.40
34	A"	253	242	0.49
35	A"	46	44	1.76
36	A"	51i	49i	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.569	0.000
C2	-0.289	-0.756	0.000
C3	0.303	-2.145	0.000
C4	0.688	0.371	0.000
C5	0.303	1.630	0.741
C6	0.303	1.630	-0.741
H7	-0.488	-2.889	0.000
H8	0.938	-2.277	-0.878
H9	0.938	-2.277	0.878
H10	1.733	0.096	0.000
H11	-0.654	1.609	1.242
H12	1.094	2.150	1.262
H13	-0.654	1.609	-1.242
H14	1.094	2.150	-1.262

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2067	2.3811	2.3636	2.9271	2.9271	2.5236	3.0889	3.0889	3.2825	2.6398	3.9518	2.6398	3.9518
C2	1.2067		1.5095	1.4916	2.5681	2.5681	2.1414	2.1420	2.1420	2.1949	2.6963	3.4575	2.6963	3.4575
C3	2.3811	1.5095		2.5446	3.8466	3.8466	1.0863	1.0914	1.0914	2.6582	4.0680	4.5456	4.0680	4.5456
C4	2.3636	1.4916	2.5446		1.5107	1.5107	3.4649	2.8005	2.8005	1.0810	2.2079	2.2190	2.2079	2.2190
C5	2.9271	2.5681	3.8466	1.5107		1.4826	4.6467	4.2762	3.9600	2.2237	1.0805	1.0802	2.2021	2.2157
C6	2.9271	2.5681	3.8466	1.5107	1.4826		4.6467	3.9600	4.2762	2.2237	2.2021	2.2157	1.0805	1.0802
H7	2.5236	2.1414	1.0863	3.4649	4.6467	4.6467		1.7831	1.7831	3.7208	4.6688	5.4299	4.6688	5.4299
H8	3.0889	2.1420	1.0914	2.8005	4.2762	3.9600	1.7831		1.7564	2.6523	4.7039	4.9195	4.2148	4.4461
H9	3.0889	2.1420	1.0914	2.8005	3.9600	4.2762	1.7831	1.7564		2.6523	4.2148	4.4461	4.7039	4.9195
H10	3.2825	2.1949	2.6582	1.0810	2.2237	2.2237	3.7208	2.6523	2.6523		3.0868	2.4938	3.0868	2.4938
H11	2.6398	2.6963	4.0680	2.2079	1.0805	2.2021	4.6688	4.7039	4.2148	3.0868		1.8299	2.4834	3.1011
H12	3.9518	3.4575	4.5456	2.2190	1.0802	2.2157	5.4299	4.9195	4.4461	2.4938	1.8299		3.1011	2.5241
H13	2.6398	2.6963	4.0680	2.2079	2.2021	1.0805	4.6688	4.2148	4.7039	3.0868	2.4834	3.1011		1.8299
H14	3.9518	3.4575	4.5456	2.2190	2.2157	1.0802	5.4299	4.4461	4.9195	2.4938	3.1011	2.5241	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.076	O1	C2	C4	121.959
C2	C3	H7	110.093	C2	C3	H8	109.845
C2	C3	H9	109.845	C2	C4	C5	117.599
C2	C4	C6	117.599	C2	C4	H10	116.206
C3	C2	C4	115.965	C4	C5	C6	60.612
C4	C5	H11	115.884	C4	C5	H12	116.867
C4	C6	C5	60.612	C4	C6	H13	115.884
C4	C6	H14	116.867	C5	C4	C6	58.776
C5	C4	H10	117.226	C5	C6	H13	117.587
C5	C6	H14	118.822	C6	C4	H10	117.226
C6	C5	H11	117.587	C6	C5	H12	118.822
H7	C3	H8	109.927	H7	C3	H9	109.927
H8	C3	H9	107.158	H11	C5	H12	115.752
H13	C6	H14	115.752

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.903
2	C	0.822
3	C	-0.756
4	C	0.054
5	C	-0.775
6	C	-0.775
7	H	0.250
8	H	0.287
9	H	0.287
10	H	0.378
11	H	0.303
12	H	0.262
13	H	0.303
14	H	0.262

	x	y	z	Total
	2.976	0.017	0.000	2.976
CHELPG
AIM
ESP

	x	y	z
x	8.861	0.138	0.000
y	0.138	10.755	0.000
z	0.000	0.000	7.898

<r²>	167.359
(<r²>)^1/2	12.937

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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