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	hartrees
Energy at 0K	-270.506878
Energy at 298.15K	-270.515560
HF Energy	-270.506878
Nuclear repulsion energy	231.988645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3128	3.76
2	A'	3204	3066	7.73
3	A'	3186	3048	9.69
4	A'	3166	3029	9.17
5	A'	3062	2930	2.16
6	A'	1806	1728	150.99
7	A'	1502	1437	14.78
8	A'	1467	1404	15.56
9	A'	1423	1362	121.48
10	A'	1380	1320	14.53
11	A'	1242	1188	1.35
12	A'	1201	1150	89.26
13	A'	1119	1071	14.98
14	A'	1063	1017	11.46
15	A'	976	934	55.91
16	A'	943	902	10.35
17	A'	815	780	2.66
18	A'	762	729	0.39
19	A'	598	572	10.66
20	A'	375	359	4.06
21	A'	242	231	4.24
22	A"	3255	3115	0.54
23	A"	3165	3029	12.92
24	A"	3129	2994	6.52
25	A"	1478	1414	11.04
26	A"	1460	1397	5.40
27	A"	1214	1162	0.34
28	A"	1127	1079	2.63
29	A"	1099	1052	2.19
30	A"	1052	1007	4.53
31	A"	895	856	0.31
32	A"	849	813	5.98
33	A"	607	581	1.56
34	A"	266	254	0.37
35	A"	139	133	0.01
36	A"	72	69	2.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.468	-0.545	0.000
C2	-0.276	-0.751	0.000
C3	0.294	-2.141	0.000
C4	0.699	0.366	0.000
C5	0.294	1.618	0.738
C6	0.294	1.618	-0.738
H7	-0.505	-2.875	0.000
H8	0.928	-2.284	-0.877
H9	0.928	-2.284	0.877
H10	1.746	0.100	0.000
H11	-0.666	1.570	1.230
H12	1.072	2.152	1.263
H13	-0.666	1.570	-1.230
H14	1.072	2.152	-1.263

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2099	2.3781	2.3516	2.8869	2.8869	2.5213	3.0877	3.0877	3.2789	2.5745	3.9150	2.5745	3.9150
C2	1.2099		1.5028	1.4831	2.5466	2.5466	2.1365	2.1372	2.1372	2.1943	2.6552	3.4414	2.6552	3.4414
C3	2.3781	1.5028		2.5398	3.8316	3.8316	1.0854	1.0909	1.0909	2.6703	4.0257	4.5426	4.0257	4.5426
C4	2.3516	1.4831	2.5398		1.5093	1.5093	3.4578	2.8002	2.8002	1.0803	2.1968	2.2192	2.1968	2.2192
C5	2.8869	2.5466	3.8316	1.5093		1.4766	4.6236	4.2703	3.9556	2.2271	1.0801	1.0795	2.1905	2.2124
C6	2.8869	2.5466	3.8316	1.5093	1.4766		4.6236	3.9556	4.2703	2.2271	2.1905	2.2124	1.0801	1.0795
H7	2.5213	2.1365	1.0854	3.4578	4.6236	4.6236		1.7811	1.7811	3.7309	4.6146	5.4185	4.6146	5.4185
H8	3.0877	2.1372	1.0909	2.8002	4.2703	3.9556	1.7811		1.7531	2.6680	4.6718	4.9270	4.1850	4.4551
H9	3.0877	2.1372	1.0909	2.8002	3.9556	4.2703	1.7811	1.7531		2.6680	4.1850	4.4551	4.6718	4.9270
H10	3.2789	2.1943	2.6703	1.0803	2.2271	2.2271	3.7309	2.6680	2.6680		3.0812	2.5025	3.0812	2.5025
H11	2.5745	2.6552	4.0257	2.1968	1.0801	2.1905	4.6146	4.6718	4.1850	3.0812		1.8340	2.4595	3.0943
H12	3.9150	3.4414	4.5426	2.2192	1.0795	2.2124	5.4185	4.9270	4.4551	2.5025	1.8340		3.0943	2.5255
H13	2.5745	2.6552	4.0257	2.1968	2.1905	1.0801	4.6146	4.1850	4.6718	3.0812	2.4595	3.0943		1.8340
H14	3.9150	3.4414	4.5426	2.2192	2.2124	1.0795	5.4185	4.4551	4.9270	2.5025	3.0943	2.5255	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.115	O1	C2	C4	121.338
C2	C3	H7	110.230	C2	C3	H8	109.953
C2	C3	H9	109.953	C2	C4	C5	116.647
C2	C4	C6	116.647	C2	C4	H10	116.867
C3	C2	C4	116.548	C4	C5	C6	60.713
C4	C5	H11	115.070	C4	C5	H12	117.046
C4	C6	C5	60.713	C4	C6	H13	115.070
C4	C6	H14	117.046	C5	C4	C6	58.575
C5	C4	H10	117.684	C5	C6	H13	117.063
C5	C6	H14	119.066	C6	C4	H10	117.684
C6	C5	H11	117.063	C6	C5	H12	119.066
H7	C3	H8	109.858	H7	C3	H9	109.858
H8	C3	H9	106.931	H11	C5	H12	116.248
H13	C6	H14	116.248

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

using model chemistry: B1B95/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	-0.308
2	C	0.230
3	C	-0.440
4	C	-0.124
5	C	-0.319
6	C	-0.319
7	H	0.154
8	H	0.141
9	H	0.141
10	H	0.179
11	H	0.178
12	H	0.154
13	H	0.178
14	H	0.154

	x	y	z	Total
	2.950	-0.020	0.000	2.950
CHELPG
AIM
ESP

<r²>	165.970
(<r²>)^1/2	12.883

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

using model chemistry: B1B95/TZVP

States and conformations

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