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	hartrees
Energy at 0K	-270.213100
Energy at 298.15K	-270.221539
HF Energy	-270.213100
Nuclear repulsion energy	228.865245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3158	3.39
2	A'	3102	3084	11.16
3	A'	3100	3082	6.48
4	A'	3066	3048	9.55
5	A'	2968	2951	2.68
6	A'	1725	1715	112.86
7	A'	1418	1409	20.38
8	A'	1382	1374	15.66
9	A'	1354	1346	109.18
10	A'	1300	1292	14.51
11	A'	1193	1186	1.36
12	A'	1149	1142	81.98
13	A'	1065	1059	15.46
14	A'	1007	1001	9.40
15	A'	933	928	54.10
16	A'	911	905	0.69
17	A'	777	773	4.42
18	A'	733	729	0.18
19	A'	575	571	8.11
20	A'	365	363	4.38
21	A'	236	234	3.90
22	A"	3162	3144	0.51
23	A"	3065	3047	12.47
24	A"	3041	3024	5.21
25	A"	1394	1385	8.99
26	A"	1365	1357	4.65
27	A"	1156	1150	0.16
28	A"	1070	1064	1.59
29	A"	1031	1025	0.92
30	A"	994	988	4.88
31	A"	843	838	0.31
32	A"	808	803	3.55
33	A"	580	577	0.36
34	A"	245	244	0.16
35	A"	138	137	0.34
36	A"	67	66	1.88

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.552	0.000
C2	-0.278	-0.761	0.000
C3	0.298	-2.164	0.000
C4	0.709	0.368	0.000
C5	0.298	1.639	0.747
C6	0.298	1.639	-0.747
H7	-0.516	-2.911	0.000
H8	0.946	-2.313	-0.890
H9	0.946	-2.313	0.890
H10	1.775	0.100	0.000
H11	-0.680	1.584	1.248
H12	1.090	2.181	1.282
H13	-0.680	1.584	-1.248
H14	1.090	2.181	-1.282

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2302	2.4077	2.3838	2.9257	2.9257	2.5518	3.1348	3.1348	3.3304	2.6036	3.9722	2.6036	3.9722
C2	1.2302		1.5172	1.4991	2.5787	2.5787	2.1632	2.1677	2.1677	2.2265	2.6863	3.4889	2.6863	3.4889
C3	2.4077	1.5172		2.5654	3.8762	3.8762	1.1045	1.1107	1.1107	2.7038	4.0698	4.5997	4.0698	4.5997
C4	2.3838	1.4991	2.5654		1.5305	1.5305	3.5000	2.8346	2.8346	1.0999	2.2278	2.2535	2.2278	2.2535
C5	2.9257	2.5787	3.8762	1.5305		1.4944	4.6822	4.3264	4.0073	2.2604	1.0999	1.0991	2.2225	2.2452
C6	2.9257	2.5787	3.8762	1.5305	1.4944		4.6822	4.0073	4.3264	2.2604	2.2225	2.2452	1.0999	1.0991
H7	2.5518	2.1632	1.1045	3.5000	4.6822	4.6822		1.8130	1.8130	3.7837	4.6676	5.4913	4.6676	5.4913
H8	3.1348	2.1677	1.1107	2.8346	4.3264	4.0073	1.8130		1.7796	2.7022	4.7326	4.9936	4.2374	4.5135
H9	3.1348	2.1677	1.1107	2.8346	4.0073	4.3264	1.8130	1.7796		2.7022	4.2374	4.5135	4.7326	4.9936
H10	3.3304	2.2265	2.7038	1.0999	2.2604	2.2604	3.7837	2.7022	2.7022		3.1283	2.5386	3.1283	2.5386
H11	2.6036	2.6863	4.0698	2.2278	1.0999	2.2225	4.6676	4.7326	4.2374	3.1283		1.8685	2.4960	3.1452
H12	3.9722	3.4889	4.5997	2.2535	1.0991	2.2452	5.4913	4.9936	4.5135	2.5386	1.8685		3.1452	2.5647
H13	2.6036	2.6863	4.0698	2.2278	2.2225	1.0999	4.6676	4.2374	4.7326	3.1283	2.4960	3.1452		1.8685
H14	3.9722	3.4889	4.5997	2.2535	2.2452	1.0991	5.4913	4.5135	4.9936	2.5386	3.1452	2.5647	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.061	O1	C2	C4	121.403
C2	C3	H7	110.205	C2	C3	H8	110.190
C2	C3	H9	110.190	C2	C4	C5	116.670
C2	C4	C6	116.670	C2	C4	H10	117.059
C3	C2	C4	116.535	C4	C5	C6	60.778
C4	C5	H11	114.769	C4	C5	H12	117.000
C4	C6	C5	60.778	C4	C6	H13	114.769
C4	C6	H14	117.000	C5	C4	C6	58.443
C5	C4	H10	117.540	C5	C6	H13	117.085
C5	C6	H14	119.136	C6	C4	H10	117.540
C6	C5	H11	117.085	C6	C5	H12	119.136
H7	C3	H8	109.857	H7	C3	H9	109.857
H8	C3	H9	106.473	H11	C5	H12	116.352
H13	C6	H14	116.352

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.201
2	C	0.052
3	C	-0.032
4	C	-0.135
5	C	0.000
6	C	0.000
7	H	0.044
8	H	0.059
9	H	0.059
10	H	-0.014
11	H	0.048
12	H	0.037
13	H	0.048
14	H	0.037

	x	y	z	Total
	2.575	-0.006	0.000	2.575
CHELPG
AIM
ESP

	x	y	z
x	8.188	0.180	0.000
y	0.180	10.318	0.000
z	0.000	0.000	6.979

<r²>	169.623
(<r²>)^1/2	13.024

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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