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	hartrees
Energy at 0K	-270.435975
Energy at 298.15K	-270.444648
HF Energy	-270.435975
Nuclear repulsion energy	231.245716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3136	4.23
2	A'	3209	3070	8.77
3	A'	3199	3060	8.58
4	A'	3175	3037	9.17
5	A'	3068	2935	2.95
6	A'	1811	1732	160.35
7	A'	1513	1447	17.57
8	A'	1467	1404	15.86
9	A'	1431	1369	122.80
10	A'	1381	1321	15.86
11	A'	1246	1192	1.11
12	A'	1205	1153	88.19
13	A'	1119	1071	15.44
14	A'	1064	1018	12.37
15	A'	980	937	52.79
16	A'	948	907	10.61
17	A'	818	782	2.36
18	A'	763	730	0.35
19	A'	595	569	10.70
20	A'	375	359	4.01
21	A'	247	236	4.32
22	A"	3265	3124	0.77
23	A"	3174	3036	12.46
24	A"	3140	3004	6.28
25	A"	1479	1415	11.78
26	A"	1465	1401	4.60
27	A"	1211	1159	0.41
28	A"	1129	1080	3.27
29	A"	1098	1050	2.23
30	A"	1050	1005	4.35
31	A"	899	860	0.38
32	A"	852	815	6.01
33	A"	606	579	1.47
34	A"	270	258	0.36
35	A"	137	131	0.01
36	A"	75	71	2.15

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.548	0.000
C2	-0.273	-0.754	0.000
C3	0.295	-2.148	0.000
C4	0.701	0.368	0.000
C5	0.295	1.624	0.740
C6	0.295	1.624	-0.740
H7	-0.510	-2.881	0.000
H8	0.929	-2.294	-0.879
H9	0.929	-2.294	0.879
H10	1.752	0.102	0.000
H11	-0.668	1.576	1.236
H12	1.075	2.159	1.266
H13	-0.668	1.576	-1.236
H14	1.075	2.159	-1.266

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2176	2.3848	2.3589	2.8960	2.8960	2.5243	3.0972	3.0972	3.2893	2.5855	3.9272	2.5855	3.9272
C2	1.2176		1.5052	1.4861	2.5546	2.5546	2.1397	2.1420	2.1420	2.1983	2.6672	3.4513	2.6672	3.4513
C3	2.3848	1.5052		2.5491	3.8442	3.8442	1.0880	1.0936	1.0936	2.6810	4.0405	4.5575	4.0405	4.5575
C4	2.3589	1.4861	2.5491		1.5133	1.5133	3.4673	2.8129	2.8129	1.0838	2.2046	2.2255	2.2046	2.2255
C5	2.8960	2.5546	3.8442	1.5133		1.4807	4.6355	4.2866	3.9715	2.2331	1.0835	1.0829	2.1986	2.2188
C6	2.8960	2.5546	3.8442	1.5133	1.4807		4.6355	3.9715	4.2866	2.2331	2.1986	2.2188	1.0835	1.0829
H7	2.5243	2.1397	1.0880	3.4673	4.6355	4.6355		1.7852	1.7852	3.7434	4.6278	5.4334	4.6278	5.4334
H8	3.0972	2.1420	1.0936	2.8129	4.2866	3.9715	1.7852		1.7576	2.6817	4.6905	4.9456	4.2020	4.4730
H9	3.0972	2.1420	1.0936	2.8129	3.9715	4.2866	1.7852	1.7576		2.6817	4.2020	4.4730	4.6905	4.9456
H10	3.2893	2.1983	2.6810	1.0838	2.2331	2.2331	3.7434	2.6817	2.6817		3.0909	2.5090	3.0909	2.5090
H11	2.5855	2.6672	4.0405	2.2046	1.0835	2.1986	4.6278	4.6905	4.2020	3.0909		1.8380	2.4716	3.1047
H12	3.9272	3.4513	4.5575	2.2255	1.0829	2.2188	5.4334	4.9456	4.4730	2.5090	1.8380		3.1047	2.5330
H13	2.5855	2.6672	4.0405	2.2046	2.1986	1.0835	4.6278	4.2020	4.6905	3.0909	2.4716	3.1047		1.8380
H14	3.9272	3.4513	4.5575	2.2255	2.2188	1.0829	5.4334	4.4730	4.9456	2.5090	3.1047	2.5330	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.936	O1	C2	C4	121.168
C2	C3	H7	110.161	C2	C3	H8	110.013
C2	C3	H9	110.013	C2	C4	C5	116.789
C2	C4	C6	116.789	C2	C4	H10	116.744
C3	C2	C4	116.896	C4	C5	C6	60.710
C4	C5	H11	115.196	C4	C5	H12	117.046
C4	C6	C5	60.710	C4	C6	H13	115.196
C4	C6	H14	117.046	C5	C4	C6	58.580
C5	C4	H10	117.643	C5	C6	H13	117.211
C5	C6	H14	119.068	C6	C4	H10	117.643
C6	C5	H11	117.211	C6	C5	H12	119.068
H7	C3	H8	109.827	H7	C3	H9	109.827
H8	C3	H9	106.946	H11	C5	H12	116.080
H13	C6	H14	116.080

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

using model chemistry: B1B95/6-31+G**

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	-0.467
2	C	0.334
3	C	-0.567
4	C	0.005
5	C	-0.365
6	C	-0.365
7	H	0.192
8	H	0.180
9	H	0.180
10	H	0.154
11	H	0.193
12	H	0.166
13	H	0.193
14	H	0.166

	x	y	z	Total
	3.048	0.024	0.000	3.048
CHELPG
AIM
ESP

	x	y	z
x	8.561	0.131	0.000
y	0.131	10.216	0.000
z	0.000	0.000	7.420

<r²>	166.982
(<r²>)^1/2	12.922

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

using model chemistry: B1B95/6-31+G**

States and conformations

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