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	hartrees
Energy at 0K	-269.150093
Energy at 298.15K
HF Energy	-268.528656
Nuclear repulsion energy	237.395165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	26.26
2	A₁	3087	3087	1.77
3	A₁	3068	3068	17.91
4	A₁	1774	1774	34.64
5	A₁	1591	1591	6.85
6	A₁	1559	1559	19.13
7	A₁	1498	1498	7.81
8	A₁	1404	1404	6.63
9	A₁	1145	1145	3.87
10	A₁	1020	1020	1.48
11	A₁	785	785	0.94
12	A₁	422	422	0.32
13	A₁	202	202	0.33
14	A₂	3160	3160	0.00
15	A₂	3090	3090	0.00
16	A₂	1592	1592	0.00
17	A₂	1329	1329	0.00
18	A₂	1076	1076	0.00
19	A₂	763	763	0.00
20	A₂	208	208	0.00
21	A₂	62	62	0.00
22	B₁	3161	3161	42.26
23	B₁	3099	3099	13.66
24	B₁	1593	1593	12.43
25	B₁	1365	1365	1.38
26	B₁	1199	1199	0.54
27	B₁	860	860	11.07
28	B₁	492	492	0.22
29	B₁	182	182	0.14
30	B₁	68	68	0.14
31	B₂	3153	3153	13.42
32	B₂	3087	3087	30.68
33	B₂	3061	3061	7.01
34	B₂	1590	1590	7.68
35	B₂	1552	1552	1.48
36	B₂	1498	1498	8.82
37	B₂	1412	1412	25.53
38	B₂	1162	1162	76.48
39	B₂	1065	1065	3.11
40	B₂	953	953	14.00
41	B₂	646	646	3.49
42	B₂	330	330	16.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.048
C3	0.000	1.302	-0.760
C4	0.000	-1.302	-0.760
C5	0.000	2.546	0.157
C6	0.000	-2.546	0.157
H7	0.883	1.301	-1.416
H8	-0.883	1.301	-1.416
H9	-0.883	-1.301	-1.416
H10	0.883	-1.301	-1.416
H11	0.000	3.465	-0.439
H12	-0.884	2.539	0.802
H13	0.884	2.539	0.802
H14	0.000	-3.465	-0.439
H15	0.884	-2.539	0.802
H16	-0.884	-2.539	0.802

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2363	2.4244	2.4244	2.7844	2.7844	3.1248	3.1248	3.1248	3.1248	3.8700	2.7319	2.7319	3.8700	2.7319	2.7319
C2	1.2363		1.5330	1.5330	2.5484	2.5484	2.1483	2.1483	2.1483	2.1483	3.4989	2.7925	2.7925	3.4989	2.7925	2.7925
C3	2.4244	1.5330		2.6047	1.5455	3.9563	1.0996	1.0996	2.8257	2.8257	2.1861	2.1801	2.1801	4.7779	4.2404	4.2404
C4	2.4244	1.5330	2.6047		3.9563	1.5455	2.8257	2.8257	1.0996	1.0996	4.7779	4.2404	4.2404	2.1861	2.1801	2.1801
C5	2.7844	2.5484	1.5455	3.9563		5.0921	2.1921	2.1921	4.2487	4.2487	1.0955	1.0944	1.0944	6.0403	5.2018	5.2018
C6	2.7844	2.5484	3.9563	1.5455	5.0921		4.2487	4.2487	2.1921	2.1921	6.0403	5.2018	5.2018	1.0955	1.0944	1.0944
H7	3.1248	2.1483	1.0996	2.8257	2.1921	4.2487		1.7656	3.1438	2.6013	2.5331	3.0946	2.5403	4.9439	4.4344	4.7736
H8	3.1248	2.1483	1.0996	2.8257	2.1921	4.2487	1.7656		2.6013	3.1438	2.5331	2.5403	3.0946	4.9439	4.7736	4.4344
H9	3.1248	2.1483	2.8257	1.0996	4.2487	2.1921	3.1438	2.6013		1.7656	4.9439	4.4344	4.7736	2.5331	3.0946	2.5403
H10	3.1248	2.1483	2.8257	1.0996	4.2487	2.1921	2.6013	3.1438	1.7656		4.9439	4.7736	4.4344	2.5331	2.5403	3.0946
H11	3.8700	3.4989	2.1861	4.7779	1.0955	6.0403	2.5331	2.5331	4.9439	4.9439		1.7832	1.7832	6.9295	6.1945	6.1945
H12	2.7319	2.7925	2.1801	4.2404	1.0944	5.2018	3.0946	2.5403	4.4344	4.7736	1.7832		1.7689	6.1945	5.3778	5.0786
H13	2.7319	2.7925	2.1801	4.2404	1.0944	5.2018	2.5403	3.0946	4.7736	4.4344	1.7832	1.7689		6.1945	5.0786	5.3778
H14	3.8700	3.4989	4.7779	2.1861	6.0403	1.0955	4.9439	4.9439	2.5331	2.5331	6.9295	6.1945	6.1945		1.7832	1.7832
H15	2.7319	2.7925	4.2404	2.1801	5.2018	1.0944	4.4344	4.7736	3.0946	2.5403	6.1945	5.3778	5.0786	1.7832		1.7689
H16	2.7319	2.7925	4.2404	2.1801	5.2018	1.0944	4.7736	4.4344	2.5403	3.0946	6.1945	5.0786	5.3778	1.7832	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.835	O1	C2	C4	121.835
C2	C3	C5	111.745	C2	C3	H7	108.251
C2	C3	H8	108.251	C2	C4	C6	111.745
C2	C4	H9	108.251	C2	C4	H10	108.251
C3	C2	C4	116.330	C3	C5	H11	110.576
C3	C5	H12	110.167	C3	C5	H13	110.167
C4	C6	H14	110.576	C4	C6	H15	110.167
C4	C6	H16	110.167	C5	C3	H7	110.810
C5	C3	H8	110.810	C6	C4	H9	110.810
C6	C4	H10	110.810	H7	C3	H8	106.795
H9	C4	H10	106.795	H11	C5	H12	109.025
H11	C5	H13	109.025	H12	C5	H13	107.822
H14	C6	H15	109.025	H14	C6	H16	109.025
H15	C6	H16	107.822

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

using model chemistry: MP3=FULL/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: MP3=FULL/3-21G*

States and conformations

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