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	hartrees
Energy at 0K	-269.158801
Energy at 298.15K
HF Energy	-268.527672
Nuclear repulsion energy	236.885472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2984	27.11
2	A₁	3054	2921	1.79
3	A₁	3038	2906	18.93
4	A₁	1749	1673	26.24
5	A₁	1579	1510	6.61
6	A₁	1548	1481	17.74
7	A₁	1487	1423	7.11
8	A₁	1395	1334	6.04
9	A₁	1136	1087	3.43
10	A₁	1012	968	1.28
11	A₁	778	744	1.14
12	A₁	419	401	0.30
13	A₁	201	192	0.29
14	A₂	3127	2991	0.00
15	A₂	3061	2928	0.00
16	A₂	1580	1512	0.00
17	A₂	1321	1263	0.00
18	A₂	1070	1023	0.00
19	A₂	760	727	0.00
20	A₂	208	199	0.00
21	A₂	62	60	0.00
22	B₁	3127	2991	44.48
23	B₁	3070	2936	13.82
24	B₁	1581	1512	11.88
25	B₁	1357	1298	1.28
26	B₁	1191	1140	0.52
27	B₁	855	818	10.50
28	B₁	489	468	0.19
29	B₁	182	174	0.13
30	B₁	68	65	0.14
31	B₂	3119	2983	13.65
32	B₂	3054	2921	30.57
33	B₂	3031	2899	6.26
34	B₂	1578	1510	7.40
35	B₂	1541	1474	1.25
36	B₂	1487	1423	8.98
37	B₂	1401	1340	23.91
38	B₂	1153	1103	73.83
39	B₂	1059	1013	3.07
40	B₂	944	903	13.84
41	B₂	641	613	3.14
42	B₂	328	314	15.62

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.050
C3	0.000	1.304	-0.762
C4	0.000	-1.304	-0.762
C5	0.000	2.551	0.156
C6	0.000	-2.551	0.156
H7	0.885	1.303	-1.419
H8	-0.885	1.303	-1.419
H9	-0.885	-1.303	-1.419
H10	0.885	-1.303	-1.419
H11	0.000	3.471	-0.443
H12	-0.887	2.546	0.802
H13	0.887	2.546	0.802
H14	0.000	-3.471	-0.443
H15	0.887	-2.546	0.802
H16	-0.887	-2.546	0.802

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2402	2.4309	2.4309	2.7913	2.7913	3.1330	3.1330	3.1330	3.1330	3.8796	2.7394	2.7394	3.8796	2.7394	2.7394
C2	1.2402		1.5358	1.5358	2.5529	2.5529	2.1531	2.1531	2.1531	2.1531	3.5060	2.7988	2.7988	3.5060	2.7988	2.7988
C3	2.4309	1.5358		2.6081	1.5480	3.9625	1.1020	1.1020	2.8302	2.8302	2.1906	2.1849	2.1849	4.7859	4.2488	4.2488
C4	2.4309	1.5358	2.6081		3.9625	1.5480	2.8302	2.8302	1.1020	1.1020	4.7859	4.2488	4.2488	2.1906	2.1849	2.1849
C5	2.7913	2.5529	1.5480	3.9625		5.1014	2.1954	2.1954	4.2558	4.2558	1.0981	1.0971	1.0971	6.0516	5.2132	5.2132
C6	2.7913	2.5529	3.9625	1.5480	5.1014		4.2558	4.2558	2.1954	2.1954	6.0516	5.2132	5.2132	1.0981	1.0971	1.0971
H7	3.1330	2.1531	1.1020	2.8302	2.1954	4.2558		1.7697	3.1497	2.6056	2.5372	3.1008	2.5450	4.9525	4.4433	4.7834
H8	3.1330	2.1531	1.1020	2.8302	2.1954	4.2558	1.7697		2.6056	3.1497	2.5372	2.5450	3.1008	4.9525	4.7834	4.4433
H9	3.1330	2.1531	2.8302	1.1020	4.2558	2.1954	3.1497	2.6056		1.7697	4.9525	4.4433	4.7834	2.5372	3.1008	2.5450
H10	3.1330	2.1531	2.8302	1.1020	4.2558	2.1954	2.6056	3.1497	1.7697		4.9525	4.7834	4.4433	2.5372	2.5450	3.1008
H11	3.8796	3.5060	2.1906	4.7859	1.0981	6.0516	2.5372	2.5372	4.9525	4.9525		1.7867	1.7867	6.9425	6.2080	6.2080
H12	2.7394	2.7988	2.1849	4.2488	1.0971	5.2132	3.1008	2.5450	4.4433	4.7834	1.7867		1.7730	6.2080	5.3913	5.0914
H13	2.7394	2.7988	2.1849	4.2488	1.0971	5.2132	2.5450	3.1008	4.7834	4.4433	1.7867	1.7730		6.2080	5.0914	5.3913
H14	3.8796	3.5060	4.7859	2.1906	6.0516	1.0981	4.9525	4.9525	2.5372	2.5372	6.9425	6.2080	6.2080		1.7867	1.7867
H15	2.7394	2.7988	4.2488	2.1849	5.2132	1.0971	4.4433	4.7834	3.1008	2.5450	6.2080	5.3913	5.0914	1.7867		1.7730
H16	2.7394	2.7988	4.2488	2.1849	5.2132	1.0971	4.7834	4.4433	2.5450	3.1008	6.2080	5.0914	5.3913	1.7867	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.888	O1	C2	C4	121.888
C2	C3	C5	111.753	C2	C3	H7	108.298
C2	C3	H8	108.298	C2	C4	C6	111.753
C2	C4	H9	108.298	C2	C4	H10	108.298
C3	C2	C4	116.223	C3	C5	H11	110.600
C3	C5	H12	110.215	C3	C5	H13	110.215
C4	C6	H14	110.600	C4	C6	H15	110.215
C4	C6	H16	110.215	C5	C3	H7	110.749
C5	C3	H8	110.749	C6	C4	H9	110.749
C6	C4	H10	110.749	H7	C3	H8	106.819
H9	C4	H10	106.819	H11	C5	H12	108.965
H11	C5	H13	108.965	H12	C5	H13	107.817
H14	C6	H15	108.965	H14	C6	H16	108.965
H15	C6	H16	107.817

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

using model chemistry: CCD/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: CCD/3-21G*

States and conformations

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