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	hartrees
Energy at 0K	-268.956931
Energy at 298.15K	-268.965659
HF Energy	-268.956931
Nuclear repulsion energy	230.133420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3151	1.92
2	A'	3235	3104	3.71
3	A'	3177	3048	5.34
4	A'	3175	3046	10.23
5	A'	3054	2930	1.21
6	A'	1743	1672	64.29
7	A'	1514	1453	9.82
8	A'	1501	1440	12.54
9	A'	1424	1366	41.05
10	A'	1405	1348	99.06
11	A'	1213	1163	76.02
12	A'	1199	1151	27.77
13	A'	1129	1084	17.32
14	A'	1087	1043	17.50
15	A'	985	945	43.36
16	A'	903	867	24.21
17	A'	824	790	3.61
18	A'	771	739	0.15
19	A'	591	567	5.27
20	A'	386	371	5.88
21	A'	255	245	5.26
22	A"	3268	3135	0.42
23	A"	3175	3046	8.54
24	A"	3116	2989	5.03
25	A"	1536	1474	15.13
26	A"	1482	1422	10.47
27	A"	1230	1180	0.01
28	A"	1147	1100	2.28
29	A"	1139	1092	5.19
30	A"	1090	1046	11.27
31	A"	902	865	2.63
32	A"	822	788	4.12
33	A"	645	618	0.38
34	A"	269	258	0.05
35	A"	145	139	0.45
36	A"	75	72	2.55

Atom	x (Å)	y (Å)	z (Å)
O1	-1.328	-0.844	0.000
C2	-0.091	-0.790	0.000
C3	0.788	-2.025	0.000
C4	0.627	0.510	0.000
C5	-0.091	1.639	0.751
C6	-0.091	1.639	-0.751
H7	0.164	-2.922	0.000
H8	1.436	-2.023	-0.886
H9	1.436	-2.023	0.886
H10	1.709	0.486	0.000
H11	-1.012	1.339	1.239
H12	0.529	2.361	1.270
H13	-1.012	1.339	-1.239
H14	0.529	2.361	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2382	2.4229	2.3780	2.8745	2.8745	2.5573	3.1329	3.1329	3.3152	2.5304	3.9161	2.5304	3.9161
C2	1.2382		1.5158	1.4849	2.5428	2.5428	2.1466	2.1534	2.1534	2.2060	2.6300	3.4536	2.6300	3.4536
C3	2.4229	1.5158		2.5402	3.8425	3.8425	1.0921	1.0981	1.0981	2.6746	4.0117	4.5737	4.0117	4.5737
C4	2.3780	1.4849	2.5402		1.5344	1.5344	3.4626	2.8027	2.8027	1.0823	2.2152	2.2472	2.2152	2.2472
C5	2.8745	2.5428	3.8425	1.5344		1.5019	4.6292	4.2922	3.9700	2.2656	1.0844	1.0839	2.2128	2.2341
C6	2.8745	2.5428	3.8425	1.5344	1.5019		4.6292	3.9700	4.2922	2.2656	2.2128	2.2341	1.0844	1.0839
H7	2.5573	2.1466	1.0921	3.4626	4.6292	4.6292		1.7923	1.7923	3.7412	4.5904	5.4454	4.5904	5.4454
H8	3.1329	2.1534	1.0981	2.8027	4.2922	3.9700	1.7923		1.7723	2.6744	4.6704	4.9690	4.1740	4.4931
H9	3.1329	2.1534	1.0981	2.8027	3.9700	4.2922	1.7923	1.7723		2.6744	4.1740	4.4931	4.6704	4.9690
H10	3.3152	2.2060	2.6746	1.0823	2.2656	2.2656	3.7412	2.6744	2.6744		3.1087	2.5537	3.1087	2.5537
H11	2.5304	2.6300	4.0117	2.2152	1.0844	2.2128	4.5904	4.6704	4.1740	3.1087		1.8490	2.4771	3.1165
H12	3.9161	3.4536	4.5737	2.2472	1.0839	2.2341	5.4454	4.9690	4.4931	2.5537	1.8490		3.1165	2.5408
H13	2.5304	2.6300	4.0117	2.2152	2.2128	1.0844	4.5904	4.1740	4.6704	3.1087	2.4771	3.1165		1.8490
H14	3.9161	3.4536	4.5737	2.2472	2.2341	1.0839	5.4454	4.4931	4.9690	2.5537	3.1165	2.5408	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.917	O1	C2	C4	121.411
C2	C3	H7	109.728	C2	C3	H8	109.911
C2	C3	H9	109.911	C2	C4	C5	114.733
C2	C4	C6	114.733	C2	C4	H10	117.623
C3	C2	C4	115.672	C4	C5	C6	60.697
C4	C5	H11	114.439	C4	C5	H12	117.204
C4	C6	C5	60.697	C4	C6	H13	114.439
C4	C6	H14	117.204	C5	C4	C6	58.606
C5	C4	H10	118.942	C5	C6	H13	116.719
C5	C6	H14	118.637	C6	C4	H10	118.942
C6	C5	H11	116.719	C6	C5	H12	118.637
H7	C3	H8	109.833	H7	C3	H9	109.833
H8	C3	H9	107.597	H11	C5	H12	117.023
H13	C6	H14	117.023

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

using model chemistry: B3PW91/3-21G*

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	-0.471
2	C	0.483
3	C	-0.696
4	C	-0.444
5	C	-0.393
6	C	-0.393
7	H	0.246
8	H	0.238
9	H	0.238
10	H	0.221
11	H	0.254
12	H	0.232
13	H	0.254
14	H	0.232

	x	y	z	Total
	2.631	0.558	0.000	2.689
CHELPG
AIM
ESP

	x	y	z
x	7.113	-0.171	0.000
y	-0.171	8.488	0.000
z	0.000	0.000	5.971

<r²>	166.846
(<r²>)^1/2	12.917

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

using model chemistry: B3PW91/3-21G*

States and conformations

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