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	hartrees
Energy at 0K	-270.234328
Energy at 298.15K	-270.242737
HF Energy	-270.234328
Nuclear repulsion energy	228.680238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3162	4.61
2	A'	3106	3087	10.66
3	A'	3099	3080	9.03
4	A'	3074	3056	10.52
5	A'	2966	2947	3.17
6	A'	1693	1683	138.03
7	A'	1428	1419	15.45
8	A'	1387	1378	18.06
9	A'	1362	1353	107.60
10	A'	1301	1293	21.98
11	A'	1192	1185	1.09
12	A'	1151	1143	82.03
13	A'	1064	1057	14.58
14	A'	1001	995	9.78
15	A'	931	925	57.20
16	A'	907	901	5.89
17	A'	778	773	3.28
18	A'	729	724	0.28
19	A'	572	568	7.84
20	A'	364	361	4.26
21	A'	229	227	4.48
22	A"	3168	3149	0.47
23	A"	3074	3055	14.66
24	A"	3036	3017	6.26
25	A"	1397	1388	8.90
26	A"	1387	1379	5.37
27	A"	1156	1149	0.38
28	A"	1068	1062	2.10
29	A"	1023	1017	1.38
30	A"	988	982	3.44
31	A"	834	829	0.12
32	A"	808	803	4.51
33	A"	576	572	0.59
34	A"	241	239	0.32
35	A"	131	130	0.04
36	A"	64	64	1.90

Atom	x (Å)	y (Å)	z (Å)
O1	-1.498	-0.566	0.000
C2	-0.281	-0.763	0.000
C3	0.303	-2.163	0.000
C4	0.698	0.368	0.000
C5	0.303	1.645	0.748
C6	0.303	1.645	-0.748
H7	-0.503	-2.914	0.000
H8	0.951	-2.302	-0.889
H9	0.951	-2.302	0.889
H10	1.762	0.096	0.000
H11	-0.671	1.607	1.251
H12	1.103	2.172	1.281
H13	-0.671	1.607	-1.251
H14	1.103	2.172	-1.281

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2328	2.4070	2.3866	2.9480	2.9480	2.5500	3.1302	3.1302	3.3264	2.6398	3.9875	2.6398	3.9875
C2	1.2328		1.5165	1.4961	2.5882	2.5882	2.1620	2.1618	2.1618	2.2163	2.7076	3.4885	2.7076	3.4885
C3	2.4070	1.5165		2.5611	3.8802	3.8802	1.1018	1.1081	1.1081	2.6890	4.0889	4.5899	4.0889	4.5899
C4	2.3866	1.4961	2.5611		1.5317	1.5317	3.4945	2.8247	2.8247	1.0975	2.2299	2.2490	2.2299	2.2490
C5	2.9480	2.5882	3.8802	1.5317		1.4952	4.6893	4.3210	4.0018	2.2549	1.0967	1.0962	2.2233	2.2430
C6	2.9480	2.5882	3.8802	1.5317	1.4952		4.6893	4.0018	4.3210	2.2549	2.2233	2.2430	1.0967	1.0962
H7	2.5500	2.1620	1.1018	3.4945	4.6893	4.6893		1.8102	1.8102	3.7669	4.6931	5.4847	4.6931	5.4847
H8	3.1302	2.1618	1.1081	2.8247	4.3210	4.0018	1.8102		1.7770	2.6829	4.7411	4.9739	4.2466	4.4932
H9	3.1302	2.1618	1.1081	2.8247	4.0018	4.3210	1.8102	1.7770		2.6829	4.2466	4.4932	4.7411	4.9739
H10	3.3264	2.2163	2.6890	1.0975	2.2549	2.2549	3.7669	2.6829	2.6829		3.1243	2.5261	3.1243	2.5261
H11	2.6398	2.7076	4.0889	2.2299	1.0967	2.2233	4.6931	4.7411	4.2466	3.1243		1.8618	2.5015	3.1421
H12	3.9875	3.4885	4.5899	2.2490	1.0962	2.2430	5.4847	4.9739	4.4932	2.5261	1.8618		3.1421	2.5612
H13	2.6398	2.7076	4.0889	2.2299	2.2233	1.0967	4.6931	4.2466	4.7411	3.1243	2.5015	3.1421		1.8618
H14	3.9875	3.4885	4.5899	2.2490	2.2430	1.0962	5.4847	4.4932	4.9739	2.5261	3.1421	2.5612	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.868	O1	C2	C4	121.685
C2	C3	H7	110.317	C2	C3	H8	109.929
C2	C3	H9	109.929	C2	C4	C5	117.476
C2	C4	C6	117.476	C2	C4	H10	116.573
C3	C2	C4	116.448	C4	C5	C6	60.784
C4	C5	H11	115.078	C4	C5	H12	116.732
C4	C6	C5	60.784	C4	C6	H13	115.078
C4	C6	H14	116.732	C5	C4	C6	58.431
C5	C4	H10	117.143	C5	C6	H13	117.310
C5	C6	H14	119.092	C6	C4	H10	117.143
C6	C5	H11	117.310	C6	C5	H12	119.092
H7	C3	H8	109.997	H7	C3	H9	109.997
H8	C3	H9	106.603	H11	C5	H12	116.209
H13	C6	H14	116.209

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.583
2	C	-0.107
3	C	0.438
4	C	1.491
5	C	0.993
6	C	0.993
7	H	-0.247
8	H	-0.029
9	H	-0.029
10	H	-0.726
11	H	-0.510
12	H	-0.588
13	H	-0.510
14	H	-0.588

	x	y	z
x	9.535	0.182	0.000
y	0.182	11.992	0.000
z	0.000	0.000	8.371

<r²>	170.561
(<r²>)^1/2	13.060

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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