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	hartrees
Energy at 0K	-48.838314
Energy at 298.15K
HF Energy	-48.838314
Nuclear repulsion energy	132.992030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	2977	98.93
2	A₁	3228	2910	23.03
3	A₁	3215	2898	46.63
4	A₁	1858	1675	140.68
5	A₁	1636	1474	15.57
6	A₁	1617	1457	20.95
7	A₁	1566	1412	8.85
8	A₁	1501	1353	1.73
9	A₁	1216	1096	5.87
10	A₁	1104	995	7.68
11	A₁	847	764	0.06
12	A₁	430	387	0.40
13	A₁	205	185	0.92
14	A₂	3320	2993	0.00
15	A₂	3252	2931	0.00
16	A₂	1628	1468	0.00
17	A₂	1380	1244	0.00
18	A₂	1119	1009	0.00
19	A₂	796	717	0.00
20	A₂	224	202	0.00
21	A₂	14i	13i	0.00
22	B₁	3321	2994	158.85
23	B₁	3264	2943	48.61
24	B₁	1628	1468	15.29
25	B₁	1422	1281	2.62
26	B₁	1261	1137	0.13
27	B₁	897	809	15.73
28	B₁	506	456	0.69
29	B₁	210	189	0.57
30	B₁	60	54	0.70
31	B₂	3302	2976	33.55
32	B₂	3224	2906	70.41
33	B₂	3207	2891	51.15
34	B₂	1636	1475	8.45
35	B₂	1607	1449	0.76
36	B₂	1566	1412	0.79
37	B₂	1534	1383	29.91
38	B₂	1255	1131	53.78
39	B₂	1143	1030	0.07
40	B₂	1029	927	12.33
41	B₂	669	603	14.15
42	B₂	329	296	15.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.303
C2	0.000	0.000	0.070
C3	0.000	1.304	-0.732
C4	0.000	-1.304	-0.732
C5	0.000	2.572	0.143
C6	0.000	-2.572	0.143
H7	0.871	1.292	-1.390
H8	-0.871	1.292	-1.390
H9	-0.871	-1.292	-1.390
H10	0.871	-1.292	-1.390
H11	0.000	3.462	-0.486
H12	-0.877	2.601	0.786
H13	0.877	2.601	0.786
H14	0.000	-3.462	-0.486
H15	0.877	-2.601	0.786
H16	-0.877	-2.601	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2335	2.4173	2.4173	2.8214	2.8214	3.1111	3.1111	3.1111	3.1111	3.8970	2.7935	2.7935	3.8970	2.7935	2.7935
C2	1.2335		1.5307	1.5307	2.5730	2.5730	2.1349	2.1349	2.1349	2.1349	3.5064	2.8373	2.8373	3.5064	2.8373	2.8373
C3	2.4173	1.5307		2.6074	1.5412	3.9734	1.0914	1.0914	2.8158	2.8158	2.1725	2.1817	2.1817	4.7723	4.2809	4.2809
C4	2.4173	1.5307	2.6074		3.9734	1.5412	2.8158	2.8158	1.0914	1.0914	4.7723	4.2809	4.2809	2.1725	2.1817	2.1817
C5	2.8214	2.5730	1.5412	3.9734		5.1440	2.1788	2.1788	4.2472	4.2472	1.0899	1.0879	1.0879	6.0669	5.2865	5.2865
C6	2.8214	2.5730	3.9734	1.5412	5.1440		4.2472	4.2472	2.1788	2.1788	6.0669	5.2865	5.2865	1.0899	1.0879	1.0879
H7	3.1111	2.1349	1.0914	2.8158	2.1788	4.2472		1.7427	3.1167	2.5839	2.5072	3.0832	2.5395	4.9171	4.4601	4.7906
H8	3.1111	2.1349	1.0914	2.8158	2.1788	4.2472	1.7427		2.5839	3.1167	2.5072	2.5395	3.0832	4.9171	4.7906	4.4601
H9	3.1111	2.1349	2.8158	1.0914	4.2472	2.1788	3.1167	2.5839		1.7427	4.9171	4.4601	4.7906	2.5072	3.0832	2.5395
H10	3.1111	2.1349	2.8158	1.0914	4.2472	2.1788	2.5839	3.1167	1.7427		4.9171	4.7906	4.4601	2.5072	2.5395	3.0832
H11	3.8970	3.5064	2.1725	4.7723	1.0899	6.0669	2.5072	2.5072	4.9171	4.9171		1.7686	1.7686	6.9244	6.2573	6.2573
H12	2.7935	2.8373	2.1817	4.2809	1.0879	5.2865	3.0832	2.5395	4.4601	4.7906	1.7686		1.7540	6.2573	5.4905	5.2028
H13	2.7935	2.8373	2.1817	4.2809	1.0879	5.2865	2.5395	3.0832	4.7906	4.4601	1.7686	1.7540		6.2573	5.2028	5.4905
H14	3.8970	3.5064	4.7723	2.1725	6.0669	1.0899	4.9171	4.9171	2.5072	2.5072	6.9244	6.2573	6.2573		1.7686	1.7686
H15	2.7935	2.8373	4.2809	2.1817	5.2865	1.0879	4.4601	4.7906	3.0832	2.5395	6.2573	5.4905	5.2028	1.7686		1.7540
H16	2.7935	2.8373	4.2809	2.1817	5.2865	1.0879	4.7906	4.4601	2.5395	3.0832	6.2573	5.2028	5.4905	1.7686	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.602	O1	C2	C4	121.602
C2	C3	C5	113.774	C2	C3	H7	107.838
C2	C3	H8	107.838	C2	C4	C6	113.774
C2	C4	H9	107.838	C2	C4	H10	107.838
C3	C2	C4	116.797	C3	C5	H11	110.136
C3	C5	H12	110.984	C3	C5	H13	110.984
C4	C6	H14	110.136	C4	C6	H15	110.984
C4	C6	H16	110.984	C5	C3	H7	110.545
C5	C3	H8	110.545	C6	C4	H9	110.545
C6	C4	H10	110.545	H7	C3	H8	105.948
H9	C4	H10	105.948	H11	C5	H12	108.602
H11	C5	H13	108.602	H12	C5	H13	107.441
H14	C6	H15	108.602	H14	C6	H16	108.602
H15	C6	H16	107.441

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: HF/CEP-31G

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	-0.219
2	C	-0.151
3	C	-0.060
4	C	-0.060
5	C	-0.293
6	C	-0.293
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.122
12	H	0.116
13	H	0.116
14	H	0.122
15	H	0.116
16	H	0.116

<r²>	180.044
(<r²>)^1/2	13.418

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)