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	hartrees
Energy at 0K	-270.293215
Energy at 298.15K	-270.301658
HF Energy	-270.293215
Nuclear repulsion energy	229.438199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3134	3.65
2	A'	3101	3066	8.95
3	A'	3089	3054	9.54
4	A'	3070	3035	10.19
5	A'	2968	2934	2.37
6	A'	1705	1685	130.01
7	A'	1438	1421	10.55
8	A'	1416	1399	16.00
9	A'	1363	1348	112.77
10	A'	1325	1310	20.10
11	A'	1196	1182	3.54
12	A'	1154	1141	90.19
13	A'	1077	1064	16.70
14	A'	1018	1006	11.38
15	A'	934	924	61.50
16	A'	904	894	9.18
17	A'	788	779	3.91
18	A'	731	723	0.35
19	A'	577	571	7.08
20	A'	367	363	4.12
21	A'	233	230	4.34
22	A"	3156	3120	0.42
23	A"	3071	3036	14.41
24	A"	3030	2995	6.06
25	A"	1425	1408	11.12
26	A"	1405	1389	5.70
27	A"	1173	1160	0.33
28	A"	1083	1071	2.36
29	A"	1049	1037	2.35
30	A"	1007	996	4.76
31	A"	843	834	0.17
32	A"	813	804	5.08
33	A"	583	576	0.86
34	A"	246	243	0.22
35	A"	121	120	0.08
36	A"	67	67	2.08

Atom	x (Å)	y (Å)	z (Å)
O1	-1.494	-0.565	0.000
C2	-0.284	-0.760	0.000
C3	0.304	-2.157	0.000
C4	0.696	0.368	0.000
C5	0.304	1.640	0.745
C6	0.304	1.640	-0.745
H7	-0.498	-2.905	0.000
H8	0.946	-2.299	-0.884
H9	0.946	-2.299	0.884
H10	1.753	0.096	0.000
H11	-0.665	1.605	1.244
H12	1.098	2.165	1.275
H13	-0.665	1.605	-1.244
H14	1.098	2.165	-1.275

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2264	2.4018	2.3805	2.9407	2.9407	2.5437	3.1219	3.1219	3.3141	2.6347	3.9745	2.6347	3.9745
C2	1.2264		1.5156	1.4938	2.5807	2.5807	2.1555	2.1594	2.1594	2.2095	2.6994	3.4772	2.6994	3.4772
C3	2.4018	1.5156		2.5551	3.8698	3.8698	1.0959	1.1019	1.1019	2.6795	4.0794	4.5759	4.0794	4.5759
C4	2.3805	1.4938	2.5551		1.5258	1.5258	3.4834	2.8207	2.8207	1.0913	2.2209	2.2402	2.2209	2.2402
C5	2.9407	2.5807	3.8698	1.5258		1.4891	4.6749	4.3111	3.9941	2.2449	1.0906	1.0900	2.2121	2.2328
C6	2.9407	2.5807	3.8698	1.5258	1.4891		4.6749	3.9941	4.3111	2.2449	2.2121	2.2328	1.0906	1.0900
H7	2.5437	2.1555	1.0959	3.4834	4.6749	4.6749		1.7978	1.7978	3.7515	4.6814	5.4659	4.6814	5.4659
H8	3.1219	2.1594	1.1019	2.8207	4.3111	3.9941	1.7978		1.7678	2.6781	4.7297	4.9615	4.2394	4.4842
H9	3.1219	2.1594	1.1019	2.8207	3.9941	4.3111	1.7978	1.7678		2.6781	4.2394	4.4842	4.7297	4.9615
H10	3.3141	2.2095	2.6795	1.0913	2.2449	2.2449	3.7515	2.6781	2.6781		3.1103	2.5169	3.1103	2.5169
H11	2.6347	2.6994	4.0794	2.2209	1.0906	2.2121	4.6814	4.7297	4.2394	3.1103		1.8505	2.4874	3.1253
H12	3.9745	3.4772	4.5759	2.2402	1.0900	2.2328	5.4659	4.9615	4.4842	2.5169	1.8505		3.1253	2.5502
H13	2.6347	2.6994	4.0794	2.2209	2.2121	1.0906	4.6814	4.2394	4.7297	3.1103	2.4874	3.1253		1.8505
H14	3.9745	3.4772	4.5759	2.2402	2.2328	1.0900	5.4659	4.4842	4.9615	2.5169	3.1253	2.5502	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.962	O1	C2	C4	121.817
C2	C3	H7	110.225	C2	C3	H8	110.171
C2	C3	H9	110.171	C2	C4	C5	117.440
C2	C4	C6	117.440	C2	C4	H10	116.594
C3	C2	C4	116.221	C4	C5	C6	60.794
C4	C5	H11	115.162	C4	C5	H12	116.842
C4	C6	C5	60.794	C4	C6	H13	115.162
C4	C6	H14	116.842	C5	C4	C6	58.412
C5	C4	H10	117.167	C5	C6	H13	117.238
C5	C6	H14	119.127	C6	C4	H10	117.167
C6	C5	H11	117.238	C6	C5	H12	119.127
H7	C3	H8	109.769	H7	C3	H9	109.769
H8	C3	H9	106.672	H11	C5	H12	116.124
H13	C6	H14	116.124

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.251
2	C	0.134
3	C	-0.419
4	C	-0.087
5	C	-0.320
6	C	-0.320
7	H	0.152
8	H	0.140
9	H	0.140
10	H	0.172
11	H	0.174
12	H	0.154
13	H	0.174
14	H	0.154

	x	y	z	Total
	2.896	0.072	0.000	2.896
CHELPG
AIM
ESP

	x	y	z
x	8.930	0.184	0.000
y	0.184	11.045	0.000
z	0.000	0.000	7.768

<r²>	169.591
(<r²>)^1/2	13.023

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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