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	hartrees
Energy at 0K	-270.577334
Energy at 298.15K	-270.585905
HF Energy	-270.577334
Nuclear repulsion energy	229.419228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3148	5.79
2	A'	3171	3077	10.13
3	A'	3153	3060	10.59
4	A'	3140	3047	11.04
5	A'	3028	2939	3.56
6	A'	1752	1700	154.19
7	A'	1483	1439	12.35
8	A'	1439	1396	15.22
9	A'	1407	1365	102.44
10	A'	1359	1318	16.80
11	A'	1217	1181	9.88
12	A'	1187	1152	78.54
13	A'	1101	1068	14.34
14	A'	1045	1014	8.96
15	A'	962	933	47.78
16	A'	912	885	24.14
17	A'	803	780	2.19
18	A'	746	724	0.29
19	A'	589	571	9.70
20	A'	373	362	4.41
21	A'	236	229	4.54
22	A"	3230	3134	0.39
23	A"	3138	3046	15.39
24	A"	3090	2998	8.49
25	A"	1450	1407	8.07
26	A"	1445	1402	4.91
27	A"	1196	1161	0.39
28	A"	1111	1078	1.86
29	A"	1073	1041	1.68
30	A"	1033	1003	3.31
31	A"	862	837	0.02
32	A"	822	797	5.20
33	A"	597	580	1.31
34	A"	251	244	0.47
35	A"	139	135	0.01
36	A"	61	59	1.95

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.572	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	1.100	2.166	1.273
H13	-0.662	1.618	-1.248
H14	1.100	2.166	-1.273

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2218	2.3948	2.3758	2.9471	2.9471	2.5356	3.1114	3.1114	3.3046	2.6535	3.9786	2.6535	3.9786
C2	1.2218		1.5149	1.4941	2.5876	2.5876	2.1536	2.1543	2.1543	2.2041	2.7152	3.4806	2.7152	3.4806
C3	2.3948	1.5149		2.5592	3.8767	3.8767	1.0947	1.1008	1.1008	2.6791	4.0944	4.5793	4.0944	4.5793
C4	2.3758	1.4941	2.5592		1.5271	1.5271	3.4848	2.8207	2.8207	1.0896	2.2247	2.2396	2.2247	2.2396
C5	2.9471	2.5876	3.8767	1.5271		1.4922	4.6801	4.3131	3.9954	2.2434	1.0887	1.0889	2.2160	2.2330
C6	2.9471	2.5876	3.8767	1.5271	1.4922		4.6801	3.9954	4.3131	2.2434	2.2160	2.2330	1.0887	1.0889
H7	2.5356	2.1536	1.0947	3.4848	4.6801	4.6801		1.7981	1.7981	3.7491	4.6960	5.4681	4.6960	5.4681
H8	3.1114	2.1543	1.1008	2.8207	4.3131	3.9954	1.7981		1.7685	2.6752	4.7388	4.9595	4.2475	4.4825
H9	3.1114	2.1543	1.1008	2.8207	3.9954	4.3131	1.7981	1.7685		2.6752	4.2475	4.4825	4.7388	4.9595
H10	3.3046	2.2041	2.6791	1.0896	2.2434	2.2434	3.7491	2.6752	2.6752		3.1101	2.5136	3.1101	2.5136
H11	2.6535	2.7152	4.0944	2.2247	1.0887	2.2160	4.6960	4.7388	4.2475	3.1101		1.8461	2.4967	3.1252
H12	3.9786	3.4806	4.5793	2.2396	1.0889	2.2330	5.4681	4.9595	4.4825	2.5136	1.8461		3.1252	2.5468
H13	2.6535	2.7152	4.0944	2.2247	2.2160	1.0887	4.6960	4.2475	4.7388	3.1101	2.4967	3.1252		1.8461
H14	3.9786	3.4806	4.5793	2.2396	2.2330	1.0889	5.4681	4.4825	4.9595	2.5136	3.1252	2.5468	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.741	O1	C2	C4	121.721
C2	C3	H7	110.197	C2	C3	H8	109.884
C2	C3	H9	109.884	C2	C4	C5	117.846
C2	C4	C6	117.846	C2	C4	H10	116.220
C3	C2	C4	116.538	C4	C5	C6	60.753
C4	C5	H11	115.509	C4	C5	H12	116.769
C4	C6	C5	60.753	C4	C6	H13	115.509
C4	C6	H14	116.769	C5	C4	C6	58.495
C5	C4	H10	117.049	C5	C6	H13	117.472
C5	C6	H14	118.964	C6	C4	H10	117.049
C6	C5	H11	117.472	C6	C5	H12	118.964
H7	C3	H8	109.968	H7	C3	H9	109.968
H8	C3	H9	106.885	H11	C5	H12	115.944
H13	C6	H14	115.944

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

using model chemistry: B3LYP/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	-0.268
3	C	0.756
4	C	1.611
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
	3.010	0.077	0.000	3.011
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	8.111

<r²>	170.039
(<r²>)^1/2	13.040

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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