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	hartrees
Energy at 0K	-270.577340
Energy at 298.15K	-270.585911
HF Energy	-270.577340
Nuclear repulsion energy	229.416053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3147	5.78
2	A'	3170	3077	10.14
3	A'	3152	3059	10.57
4	A'	3140	3047	11.05
5	A'	3027	2938	3.56
6	A'	1752	1700	154.19
7	A'	1482	1439	12.28
8	A'	1439	1396	15.43
9	A'	1407	1366	102.49
10	A'	1359	1318	16.77
11	A'	1218	1182	9.52
12	A'	1186	1151	79.00
13	A'	1101	1068	14.11
14	A'	1044	1014	9.00
15	A'	961	933	48.50
16	A'	913	886	23.32
17	A'	803	779	2.12
18	A'	745	723	0.30
19	A'	589	572	9.78
20	A'	373	362	4.43
21	A'	236	229	4.52
22	A"	3229	3134	0.40
23	A"	3138	3045	15.36
24	A"	3089	2998	8.50
25	A"	1450	1407	8.15
26	A"	1444	1401	4.83
27	A"	1196	1161	0.38
28	A"	1110	1077	1.84
29	A"	1073	1041	1.65
30	A"	1033	1002	3.33
31	A"	862	836	0.01
32	A"	822	797	5.21
33	A"	597	579	1.30
34	A"	251	244	0.48
35	A"	137	133	0.01
36	A"	64	62	1.92

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.573	0.000
C2	-0.283	-0.763	0.000
C3	0.303	-2.160	0.000
C4	0.691	0.370	0.000
C5	0.303	1.644	0.746
C6	0.303	1.644	-0.746
H7	-0.498	-2.906	0.000
H8	0.944	-2.297	-0.884
H9	0.944	-2.297	0.884
H10	1.746	0.097	0.000
H11	-0.662	1.618	1.248
H12	1.101	2.166	1.273
H13	-0.662	1.618	-1.248
H14	1.101	2.166	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2218	2.3948	2.3759	2.9475	2.9475	2.5354	3.1115	3.1115	3.3045	2.6539	3.9789	2.6539	3.9789
C2	1.2218		1.5149	1.4940	2.5877	2.5877	2.1536	2.1544	2.1544	2.2038	2.7152	3.4806	2.7152	3.4806
C3	2.3948	1.5149		2.5592	3.8768	3.8768	1.0947	1.1008	1.1008	2.6786	4.0944	4.5793	4.0944	4.5793
C4	2.3759	1.4940	2.5592		1.5271	1.5271	3.4847	2.8208	2.8208	1.0896	2.2246	2.2395	2.2246	2.2395
C5	2.9475	2.5877	3.8768	1.5271		1.4922	4.6801	4.3131	3.9955	2.2434	1.0887	1.0888	2.2161	2.2329
C6	2.9475	2.5877	3.8768	1.5271	1.4922		4.6801	3.9955	4.3131	2.2434	2.2161	2.2329	1.0887	1.0888
H7	2.5354	2.1536	1.0947	3.4847	4.6801	4.6801		1.7981	1.7981	3.7486	4.6960	5.4681	4.6960	5.4681
H8	3.1115	2.1544	1.1008	2.8208	4.3131	3.9955	1.7981		1.7685	2.6749	4.7389	4.9595	4.2475	4.4825
H9	3.1115	2.1544	1.1008	2.8208	3.9955	4.3131	1.7981	1.7685		2.6749	4.2475	4.4825	4.7389	4.9595
H10	3.3045	2.2038	2.6786	1.0896	2.2434	2.2434	3.7486	2.6749	2.6749		3.1100	2.5137	3.1100	2.5137
H11	2.6539	2.7152	4.0944	2.2246	1.0887	2.2161	4.6960	4.7389	4.2475	3.1100		1.8461	2.4969	3.1252
H12	3.9789	3.4806	4.5793	2.2395	1.0888	2.2329	5.4681	4.9595	4.4825	2.5137	1.8461		3.1252	2.5466
H13	2.6539	2.7152	4.0944	2.2246	2.2161	1.0887	4.6960	4.2475	4.7389	3.1100	2.4969	3.1252		1.8461
H14	3.9789	3.4806	4.5793	2.2395	2.2329	1.0888	5.4681	4.4825	4.9595	2.5137	3.1252	2.5466	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.735	O1	C2	C4	121.730
C2	C3	H7	110.191	C2	C3	H8	109.888
C2	C3	H9	109.888	C2	C4	C5	117.856
C2	C4	C6	117.856	C2	C4	H10	116.201
C3	C2	C4	116.535	C4	C5	C6	60.752
C4	C5	H11	115.504	C4	C5	H12	116.769
C4	C6	C5	60.752	C4	C6	H13	115.504
C4	C6	H14	116.769	C5	C4	C6	58.496
C5	C4	H10	117.055	C5	C6	H13	117.479
C5	C6	H14	118.957	C6	C4	H10	117.055
C6	C5	H11	117.479	C6	C5	H12	118.957
H7	C3	H8	109.968	H7	C3	H9	109.968
H8	C3	H9	106.883	H11	C5	H12	115.947
H13	C6	H14	115.947

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

using model chemistry: B3LYPultrafine/aug-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	-0.568
2	C	-0.269
3	C	0.757
4	C	1.613
5	C	1.118
6	C	1.118
7	H	-0.317
8	H	-0.101
9	H	-0.101
10	H	-0.790
11	H	-0.581
12	H	-0.648
13	H	-0.581
14	H	-0.648

	x	y	z	Total
	3.011	0.077	0.000	3.012
CHELPG
AIM
ESP

	x	y	z
x	9.131	0.153	0.000
y	0.153	11.290	0.000
z	0.000	0.000	8.110

<r²>	170.047
(<r²>)^1/2	13.040

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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