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	hartrees
Energy at 0K	-270.296351
Energy at 298.15K	-270.304807
HF Energy	-270.296351
Nuclear repulsion energy	229.715792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3146	4.43
2	A'	3101	3080	9.62
3	A'	3084	3063	9.68
4	A'	3069	3048	10.65
5	A'	2965	2944	2.62
6	A'	1707	1695	121.38
7	A'	1432	1422	10.37
8	A'	1411	1401	15.40
9	A'	1362	1353	108.78
10	A'	1319	1310	18.96
11	A'	1194	1186	2.95
12	A'	1153	1145	88.30
13	A'	1073	1065	15.79
14	A'	1015	1008	9.90
15	A'	934	928	59.94
16	A'	904	898	7.25
17	A'	784	779	3.92
18	A'	731	725	0.33
19	A'	575	571	7.54
20	A'	364	361	4.20
21	A'	230	229	4.26
22	A"	3153	3132	0.44
23	A"	3070	3049	15.28
24	A"	3024	3003	6.34
25	A"	1421	1412	9.07
26	A"	1400	1391	5.01
27	A"	1172	1164	0.27
28	A"	1085	1078	1.79
29	A"	1050	1043	1.81
30	A"	1005	998	4.07
31	A"	843	837	0.01
32	A"	814	808	4.64
33	A"	582	577	0.56
34	A"	244	243	0.24
35	A"	136	135	0.06
36	A"	64	64	1.93

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.560	0.000
C2	-0.281	-0.759	0.000
C3	0.301	-2.157	0.000
C4	0.699	0.367	0.000
C5	0.301	1.637	0.744
C6	0.301	1.637	-0.744
H7	-0.502	-2.901	0.000
H8	0.944	-2.300	-0.883
H9	0.944	-2.300	0.883
H10	1.755	0.099	0.000
H11	-0.667	1.596	1.242
H12	1.092	2.166	1.274
H13	-0.667	1.596	-1.242
H14	1.092	2.166	-1.274

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2251	2.3993	2.3772	2.9313	2.9313	2.5406	3.1188	3.1188	3.3115	2.6213	3.9652	2.6213	3.9652
C2	1.2251		1.5144	1.4927	2.5757	2.5757	2.1535	2.1572	2.1572	2.2096	2.6901	3.4729	2.6901	3.4729
C3	2.3993	1.5144		2.5551	3.8663	3.8663	1.0948	1.1010	1.1010	2.6839	4.0697	4.5750	4.0697	4.5750
C4	2.3772	1.4927	2.5551		1.5247	1.5247	3.4817	2.8199	2.8199	1.0898	2.2174	2.2387	2.2174	2.2387
C5	2.9313	2.5757	3.8663	1.5247		1.4882	4.6684	4.3080	3.9914	2.2433	1.0894	1.0888	2.2101	2.2309
C6	2.9313	2.5757	3.8663	1.5247	1.4882		4.6684	3.9914	4.3080	2.2433	2.2101	2.2309	1.0894	1.0888
H7	2.5406	2.1535	1.0948	3.4817	4.6684	4.6684		1.7971	1.7971	3.7543	4.6682	5.4620	4.6682	5.4620
H8	3.1188	2.1572	1.1010	2.8199	4.3080	3.9914	1.7971		1.7654	2.6819	4.7206	4.9610	4.2306	4.4848
H9	3.1188	2.1572	1.1010	2.8199	3.9914	4.3080	1.7971	1.7654		2.6819	4.2306	4.4848	4.7206	4.9610
H10	3.3115	2.2096	2.6839	1.0898	2.2433	2.2433	3.7543	2.6819	2.6819		3.1061	2.5162	3.1061	2.5162
H11	2.6213	2.6901	4.0697	2.2174	1.0894	2.2101	4.6682	4.7206	4.2306	3.1061		1.8492	2.4846	3.1224
H12	3.9652	3.4729	4.5750	2.2387	1.0888	2.2309	5.4620	4.9610	4.4848	2.5162	1.8492		3.1224	2.5476
H13	2.6213	2.6901	4.0697	2.2174	2.2101	1.0894	4.6682	4.2306	4.7206	3.1061	2.4846	3.1224		1.8492
H14	3.9652	3.4729	4.5750	2.2387	2.2309	1.0888	5.4620	4.4848	4.9610	2.5162	3.1224	2.5476	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.936	O1	C2	C4	121.708
C2	C3	H7	110.209	C2	C3	H8	110.135
C2	C3	H9	110.135	C2	C4	C5	117.215
C2	C4	C6	117.215	C2	C4	H10	116.795
C3	C2	C4	116.356	C4	C5	C6	60.787
C4	C5	H11	115.034	C4	C5	H12	116.890
C4	C6	C5	60.787	C4	C6	H13	115.034
C4	C6	H14	116.890	C5	C4	C6	58.426
C5	C4	H10	117.221	C5	C6	H13	117.215
C5	C6	H14	119.111	C6	C4	H10	117.221
C6	C5	H11	117.215	C6	C5	H12	119.111
H7	C3	H8	109.855	H7	C3	H9	109.855
H8	C3	H9	106.588	H11	C5	H12	116.196
H13	C6	H14	116.196

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

using model chemistry: PBEPBE/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	-0.264
2	C	0.172
3	C	-0.288
4	C	-0.077
5	C	-0.192
6	C	-0.192
7	H	0.109
8	H	0.103
9	H	0.103
10	H	0.093
11	H	0.113
12	H	0.103
13	H	0.113
14	H	0.103

	x	y	z	Total
	2.765	0.063	0.000	2.765
CHELPG
AIM
ESP

	x	y	z
x	8.775	0.174	0.000
y	0.174	11.137	0.000
z	0.000	0.000	7.703

<r²>	169.081
(<r²>)^1/2	13.003

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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