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	hartrees
Energy at 0K	-270.271182
Energy at 298.15K	-270.279643
HF Energy	-270.271182
Nuclear repulsion energy	229.421838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3140	5.97
2	A'	3099	3070	10.58
3	A'	3089	3061	10.46
4	A'	3067	3040	10.82
5	A'	2967	2940	2.84
6	A'	1716	1700	119.52
7	A'	1434	1421	11.57
8	A'	1414	1401	16.06
9	A'	1361	1349	116.15
10	A'	1319	1307	18.85
11	A'	1196	1185	2.41
12	A'	1153	1143	87.98
13	A'	1074	1064	16.78
14	A'	1014	1005	11.42
15	A'	935	926	59.32
16	A'	906	898	6.84
17	A'	784	777	4.19
18	A'	733	727	0.31
19	A'	576	571	7.89
20	A'	365	361	4.21
21	A'	233	231	4.11
22	A"	3154	3125	0.45
23	A"	3067	3039	16.00
24	A"	3030	3002	7.85
25	A"	1425	1412	10.92
26	A"	1397	1384	6.54
27	A"	1171	1160	0.25
28	A"	1082	1072	2.33
29	A"	1045	1036	1.64
30	A"	1005	996	5.14
31	A"	843	835	0.03
32	A"	813	806	4.94
33	A"	584	579	0.69
34	A"	245	243	0.17
35	A"	137	136	0.16
36	A"	66	66	2.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.488	-0.555	0.000
C2	-0.280	-0.760	0.000
C3	0.299	-2.162	0.000
C4	0.705	0.368	0.000
C5	0.299	1.638	0.746
C6	0.299	1.638	-0.746
H7	-0.511	-2.901	0.000
H8	0.940	-2.310	-0.885
H9	0.940	-2.310	0.885
H10	1.764	0.102	0.000
H11	-0.671	1.589	1.244
H12	1.087	2.174	1.278
H13	-0.671	1.589	-1.244
H14	1.087	2.174	-1.278

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2255	2.4033	2.3790	2.9256	2.9256	2.5414	3.1237	3.1237	3.3177	2.6094	3.9630	2.6094	3.9630
C2	1.2255		1.5172	1.4966	2.5768	2.5768	2.1542	2.1619	2.1619	2.2178	2.6857	3.4787	2.6857	3.4787
C3	2.4033	1.5172		2.5622	3.8728	3.8728	1.0966	1.1027	1.1027	2.6966	4.0688	4.5881	4.0688	4.5881
C4	2.3790	1.4966	2.5622		1.5280	1.5280	3.4878	2.8297	2.8297	1.0921	2.2203	2.2447	2.2203	2.2447
C5	2.9256	2.5768	3.8728	1.5280		1.4912	4.6711	4.3192	4.0020	2.2502	1.0914	1.0909	2.2135	2.2361
C6	2.9256	2.5768	3.8728	1.5280	1.4912		4.6711	4.0020	4.3192	2.2502	2.2135	2.2361	1.0914	1.0909
H7	2.5414	2.1542	1.0966	3.4878	4.6711	4.6711		1.7998	1.7998	3.7676	4.6616	5.4716	4.6616	5.4716
H8	3.1237	2.1619	1.1027	2.8297	4.3192	4.0020	1.7998		1.7699	2.6976	4.7247	4.9796	4.2333	4.5027
H9	3.1237	2.1619	1.1027	2.8297	4.0020	4.3192	1.7998	1.7699		2.6976	4.2333	4.5027	4.7247	4.9796
H10	3.3177	2.2178	2.6966	1.0921	2.2502	2.2502	3.7676	2.6976	2.6976		3.1123	2.5265	3.1123	2.5265
H11	2.6094	2.6857	4.0688	2.2203	1.0914	2.2135	4.6616	4.7247	4.2333	3.1123		1.8528	2.4870	3.1284
H12	3.9630	3.4787	4.5881	2.2447	1.0909	2.2361	5.4716	4.9796	4.5027	2.5265	1.8528		3.1284	2.5550
H13	2.6094	2.6857	4.0688	2.2203	2.2135	1.0914	4.6616	4.2333	4.7247	3.1123	2.4870	3.1284		1.8528
H14	3.9630	3.4787	4.5881	2.2447	2.2361	1.0909	5.4716	4.5027	4.9796	2.5265	3.1284	2.5550	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.023	O1	C2	C4	121.526
C2	C3	H7	109.960	C2	C3	H8	110.208
C2	C3	H9	110.208	C2	C4	C5	116.842
C2	C4	C6	116.842	C2	C4	H10	117.034
C3	C2	C4	116.451	C4	C5	C6	60.794
C4	C5	H11	114.889	C4	C5	H12	117.010
C4	C6	C5	60.794	C4	C6	H13	114.889
C4	C6	H14	117.010	C5	C4	C6	58.413
C5	C4	H10	117.397	C5	C6	H13	117.144
C5	C6	H14	119.184	C6	C4	H10	117.397
C6	C5	H11	117.144	C6	C5	H12	119.184
H7	C3	H8	109.835	H7	C3	H9	109.835
H8	C3	H9	106.743	H11	C5	H12	116.206
H13	C6	H14	116.206

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

using model chemistry: PBEPBE/6-311G**

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	-0.289
2	C	0.212
3	C	-0.354
4	C	-0.272
5	C	-0.219
6	C	-0.219
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.124
11	H	0.156
12	H	0.140
13	H	0.156
14	H	0.140

	x	y	z	Total
	2.713	0.034	0.000	2.713
CHELPG
AIM
ESP

	x	y	z
x	8.388	0.170	0.000
y	0.170	10.555	0.000
z	0.000	0.000	7.234

<r²>	169.318
(<r²>)^1/2	13.012

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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