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	hartrees
Energy at 0K	-268.710642
Energy at 298.15K	-268.719201
HF Energy	-268.710642
Nuclear repulsion energy	228.714677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3176	2.49
2	A'	3153	3125	4.43
3	A'	3102	3074	9.83
4	A'	3096	3067	7.46
5	A'	2978	2951	1.38
6	A'	1671	1656	52.19
7	A'	1472	1459	11.65
8	A'	1449	1436	12.10
9	A'	1373	1361	34.87
10	A'	1353	1341	99.40
11	A'	1176	1165	44.44
12	A'	1161	1150	54.46
13	A'	1093	1083	17.28
14	A'	1042	1033	17.32
15	A'	948	940	44.97
16	A'	876	868	21.44
17	A'	796	788	4.86
18	A'	749	742	0.18
19	A'	572	567	3.70
20	A'	376	372	5.85
21	A'	251	248	4.74
22	A"	3188	3159	0.42
23	A"	3095	3067	9.36
24	A"	3039	3011	5.28
25	A"	1494	1480	13.88
26	A"	1434	1421	10.56
27	A"	1193	1183	0.00
28	A"	1104	1094	4.29
29	A"	1088	1078	1.24
30	A"	1049	1040	11.02
31	A"	863	855	3.86
32	A"	788	781	2.53
33	A"	622	616	0.11
34	A"	257	255	0.03
35	A"	136	134	0.54
36	A"	72	71	2.52

Atom	x (Å)	y (Å)	z (Å)
O1	-1.340	-0.838	0.000
C2	-0.091	-0.793	0.000
C3	0.788	-2.039	0.000
C4	0.638	0.510	0.000
C5	-0.091	1.646	0.756
C6	-0.091	1.646	-0.756
H7	0.156	-2.938	0.000
H8	1.443	-2.038	-0.892
H9	1.443	-2.038	0.892
H10	1.728	0.488	0.000
H11	-1.017	1.330	1.241
H12	0.530	2.374	1.281
H13	-1.017	1.330	-1.241
H14	0.530	2.374	-1.281

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2504	2.4436	2.3945	2.8817	2.8817	2.5781	3.1591	3.1591	3.3432	2.5197	3.9317	2.5197	3.9317
C2	1.2504		1.5250	1.4928	2.5528	2.5528	2.1599	2.1676	2.1676	2.2248	2.6280	3.4716	2.6280	3.4716
C3	2.4436	1.5250		2.5533	3.8625	3.8625	1.0999	1.1063	1.1063	2.6962	4.0189	4.6019	4.0189	4.6019
C4	2.3945	1.4928	2.5533		1.5466	1.5466	3.4822	2.8171	2.8171	1.0903	2.2259	2.2640	2.2259	2.2640
C5	2.8817	2.5528	3.8625	1.5466		1.5110	4.6526	4.3169	3.9926	2.2846	1.0929	1.0916	2.2240	2.2501
C6	2.8817	2.5528	3.8625	1.5466	1.5110		4.6526	3.9926	4.3169	2.2846	2.2240	2.2501	1.0929	1.0916
H7	2.5781	2.1599	1.0999	3.4822	4.6526	4.6526		1.8065	1.8065	3.7704	4.5976	5.4773	4.5976	5.4773
H8	3.1591	2.1676	1.1063	2.8171	4.3169	3.9926	1.8065		1.7838	2.6943	4.6849	5.0018	4.1856	4.5219
H9	3.1591	2.1676	1.1063	2.8171	3.9926	4.3169	1.8065	1.7838		2.6943	4.1856	4.5219	4.6849	5.0018
H10	3.3432	2.2248	2.6962	1.0903	2.2846	2.2846	3.7704	2.6943	2.6943		3.1287	2.5752	3.1287	2.5752
H11	2.5197	2.6280	4.0189	2.2259	1.0929	2.2240	4.5976	4.6849	4.1856	3.1287		1.8668	2.4828	3.1379
H12	3.9317	3.4716	4.6019	2.2640	1.0916	2.2501	5.4773	5.0018	4.5219	2.5752	1.8668		3.1379	2.5621
H13	2.5197	2.6280	4.0189	2.2259	2.2240	1.0929	4.5976	4.1856	4.6849	3.1287	2.4828	3.1379		1.8668
H14	3.9317	3.4716	4.6019	2.2640	2.2501	1.0916	5.4773	4.5219	5.0018	2.5752	3.1379	2.5621	1.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.093	O1	C2	C4	121.336
C2	C3	H7	109.681	C2	C3	H8	109.906
C2	C3	H9	109.906	C2	C4	C5	114.245
C2	C4	C6	114.245	C2	C4	H10	118.081
C3	C2	C4	115.571	C4	C5	C6	60.757
C4	C5	H11	113.881	C4	C5	H12	117.184
C4	C6	C5	60.757	C4	C6	H13	113.881
C4	C6	H14	117.184	C5	C4	C6	58.486
C5	C4	H10	119.075	C5	C6	H13	116.398
C5	C6	H14	118.781	C6	C4	H10	119.075
C6	C5	H11	116.398	C6	C5	H12	118.781
H7	C3	H8	109.933	H7	C3	H9	109.933
H8	C3	H9	107.453	H11	C5	H12	117.434
H13	C6	H14	117.434

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

using model chemistry: PBEPBEultrafine/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	-0.433
2	C	0.446
3	C	-0.671
4	C	-0.411
5	C	-0.374
6	C	-0.374
7	H	0.234
8	H	0.229
9	H	0.229
10	H	0.204
11	H	0.240
12	H	0.220
13	H	0.240
14	H	0.220

	x	y	z	Total
	2.498	0.522	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	7.299	-0.205	0.000
y	-0.205	8.977	0.000
z	0.000	0.000	6.084

<r²>	168.378
(<r²>)^1/2	12.976

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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