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	hartrees
Energy at 0K	-270.555813
Energy at 298.15K	-270.564415
HF Energy	-270.555813
Nuclear repulsion energy	229.856800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3121	6.85
2	A'	3176	3051	11.38
3	A'	3165	3041	9.97
4	A'	3149	3026	10.62
5	A'	3041	2922	3.17
6	A'	1794	1724	119.77
7	A'	1504	1445	9.41
8	A'	1478	1420	10.94
9	A'	1421	1365	100.40
10	A'	1388	1334	9.29
11	A'	1229	1180	12.51
12	A'	1197	1150	86.16
13	A'	1115	1071	15.37
14	A'	1068	1026	10.30
15	A'	972	934	49.99
16	A'	922	886	15.90
17	A'	811	779	2.51
18	A'	753	724	0.09
19	A'	592	569	9.83
20	A'	374	359	4.44
21	A'	241	232	4.54
22	A"	3236	3109	0.42
23	A"	3148	3025	15.38
24	A"	3102	2980	9.78
25	A"	1489	1431	8.66
26	A"	1466	1408	2.78
27	A"	1217	1169	0.09
28	A"	1131	1087	1.48
29	A"	1097	1054	1.64
30	A"	1054	1012	5.19
31	A"	878	843	0.04
32	A"	832	799	3.86
33	A"	604	580	1.63
34	A"	257	247	0.41
35	A"	135	130	0.12
36	A"	73	70	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.560	0.000
C2	-0.279	-0.760	0.000
C3	0.299	-2.162	0.000
C4	0.700	0.370	0.000
C5	0.299	1.638	0.744
C6	0.299	1.638	-0.744
H7	-0.507	-2.897	0.000
H8	0.935	-2.311	-0.880
H9	0.935	-2.311	0.880
H10	1.752	0.102	0.000
H11	-0.663	1.600	1.244
H12	1.084	2.171	1.272
H13	-0.663	1.600	-1.244
H14	1.084	2.171	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2210	2.3966	2.3726	2.9259	2.9259	2.5326	3.1129	3.1129	3.3019	2.6240	3.9575	2.6240	3.9575
C2	1.2210		1.5167	1.4949	2.5767	2.5767	2.1490	2.1574	2.1574	2.2059	2.6957	3.4733	2.6957	3.4733
C3	2.3966	1.5167		2.5642	3.8728	3.8728	1.0905	1.0965	1.0965	2.6903	4.0782	4.5838	4.0782	4.5838
C4	2.3726	1.4949	2.5642		1.5239	1.5239	3.4829	2.8319	2.8319	1.0860	2.2178	2.2377	2.2178	2.2377
C5	2.9259	2.5767	3.8728	1.5239		1.4889	4.6659	4.3175	4.0024	2.2419	1.0851	1.0852	2.2097	2.2284
C6	2.9259	2.5767	3.8728	1.5239	1.4889		4.6659	4.0024	4.3175	2.2419	2.2097	2.2284	1.0851	1.0852
H7	2.5326	2.1490	1.0905	3.4829	4.6659	4.6659		1.7887	1.7887	3.7544	4.6685	5.4617	4.6685	5.4617
H8	3.1129	2.1574	1.0965	2.8319	4.3175	4.0024	1.7887		1.7609	2.6950	4.7294	4.9741	4.2408	4.5013
H9	3.1129	2.1574	1.0965	2.8319	4.0024	4.3175	1.7887	1.7609		2.6950	4.2408	4.5013	4.7294	4.9741
H10	3.3019	2.2059	2.6903	1.0860	2.2419	2.2419	3.7544	2.6950	2.6950		3.1028	2.5191	3.1028	2.5191
H11	2.6240	2.6957	4.0782	2.2178	1.0851	2.2097	4.6685	4.7294	4.2408	3.1028		1.8381	2.4886	3.1161
H12	3.9575	3.4733	4.5838	2.2377	1.0852	2.2284	5.4617	4.9741	4.5013	2.5191	1.8381		3.1161	2.5442
H13	2.6240	2.6957	4.0782	2.2178	2.2097	1.0851	4.6685	4.2408	4.7294	3.1028	2.4886	3.1161		1.8381
H14	3.9575	3.4733	4.5838	2.2377	2.2284	1.0852	5.4617	4.5013	4.9741	2.5191	3.1161	2.5442	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.822	O1	C2	C4	121.437
C2	C3	H7	109.948	C2	C3	H8	110.258
C2	C3	H9	110.258	C2	C4	C5	117.197
C2	C4	C6	117.197	C2	C4	H10	116.559
C3	C2	C4	116.741	C4	C5	C6	60.757
C4	C5	H11	115.407	C4	C5	H12	117.113
C4	C6	C5	60.757	C4	C6	H13	115.407
C4	C6	H14	117.113	C5	C4	C6	58.486
C5	C4	H10	117.418	C5	C6	H13	117.428
C5	C6	H14	119.090	C6	C4	H10	117.418
C6	C5	H11	117.428	C6	C5	H12	119.090
H7	C3	H8	109.745	H7	C3	H9	109.745
H8	C3	H9	106.837	H11	C5	H12	115.754
H13	C6	H14	115.754

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.470
2	C	0.448
3	C	-0.395
4	C	-0.166
5	C	-0.207
6	C	-0.207
7	H	0.136
8	H	0.129
9	H	0.129
10	H	0.094
11	H	0.140
12	H	0.115
13	H	0.140
14	H	0.115

	x	y	z	Total
	2.748	0.030	0.000	2.748
CHELPG
AIM
ESP

	x	y	z
x	7.720	0.218	0.000
y	0.218	9.215	0.000
z	0.000	0.000	6.515

<r²>	168.712
(<r²>)^1/2	12.989

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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