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	hartrees
Energy at 0K	-269.894822
Energy at 298.15K
HF Energy	-269.695510
Nuclear repulsion energy	237.963655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3162	24.60
2	A₁	3094	3094	2.41
3	A₁	3072	3072	16.96
4	A₁	1702	1702	37.25
5	A₁	1583	1583	6.56
6	A₁	1537	1537	25.52
7	A₁	1489	1489	9.34
8	A₁	1389	1389	10.53
9	A₁	1140	1140	4.32
10	A₁	1023	1023	1.59
11	A₁	777	777	1.61
12	A₁	423	423	0.33
13	A₁	202	202	0.32
14	A₂	3167	3167	0.00
15	A₂	3093	3093	0.00
16	A₂	1584	1584	0.00
17	A₂	1321	1321	0.00
18	A₂	1067	1067	0.00
19	A₂	752	752	0.00
20	A₂	198	198	0.00
21	A₂	46	46	0.00
22	B₁	3167	3167	39.48
23	B₁	3103	3103	12.19
24	B₁	1585	1585	14.70
25	B₁	1362	1362	0.93
26	B₁	1187	1187	0.51
27	B₁	858	858	13.75
28	B₁	489	489	0.59
29	B₁	165	165	0.15
30	B₁	65	65	0.13
31	B₂	3162	3162	13.92
32	B₂	3094	3094	32.16
33	B₂	3064	3064	8.79
34	B₂	1583	1583	9.59
35	B₂	1530	1530	2.18
36	B₂	1490	1490	11.99
37	B₂	1395	1395	22.75
38	B₂	1153	1153	77.76
39	B₂	1056	1056	5.32
40	B₂	957	957	17.72
41	B₂	635	635	1.65
42	B₂	327	327	17.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.050
C3	0.000	1.297	-0.759
C4	0.000	-1.297	-0.759
C5	0.000	2.535	0.153
C6	0.000	-2.535	0.153
H7	0.880	1.292	-1.415
H8	-0.880	1.292	-1.415
H9	-0.880	-1.292	-1.415
H10	0.880	-1.292	-1.415
H11	0.000	3.452	-0.441
H12	-0.881	2.529	0.797
H13	0.881	2.529	0.797
H14	0.000	-3.452	-0.441
H15	0.881	-2.529	0.797
H16	-0.881	-2.529	0.797

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2416	2.4262	2.4262	2.7792	2.7792	3.1256	3.1256	3.1256	3.1256	3.8627	2.7230	2.7230	3.8627	2.7230	2.7230
C2	1.2416		1.5283	1.5283	2.5371	2.5371	2.1424	2.1424	2.1424	2.1424	3.4872	2.7801	2.7801	3.4872	2.7801	2.7801
C3	2.4262	1.5283		2.5932	1.5378	3.9386	1.0972	1.0972	2.8117	2.8117	2.1793	2.1719	2.1719	4.7597	4.2228	4.2228
C4	2.4262	1.5283	2.5932		3.9386	1.5378	2.8117	2.8117	1.0972	1.0972	4.7597	4.2228	4.2228	2.1793	2.1719	2.1719
C5	2.7792	2.5371	1.5378	3.9386		5.0701	2.1853	2.1853	4.2284	4.2284	1.0925	1.0918	1.0918	6.0168	5.1801	5.1801
C6	2.7792	2.5371	3.9386	1.5378	5.0701		4.2284	4.2284	2.1853	2.1853	6.0168	5.1801	5.1801	1.0925	1.0918	1.0918
H7	3.1256	2.1424	1.0972	2.8117	2.1853	4.2284		1.7591	3.1263	2.5845	2.5278	3.0860	2.5346	4.9230	4.4153	4.7533
H8	3.1256	2.1424	1.0972	2.8117	2.1853	4.2284	1.7591		2.5845	3.1263	2.5278	2.5346	3.0860	4.9230	4.7533	4.4153
H9	3.1256	2.1424	2.8117	1.0972	4.2284	2.1853	3.1263	2.5845		1.7591	4.9230	4.4153	4.7533	2.5278	3.0860	2.5346
H10	3.1256	2.1424	2.8117	1.0972	4.2284	2.1853	2.5845	3.1263	1.7591		4.9230	4.7533	4.4153	2.5278	2.5346	3.0860
H11	3.8627	3.4872	2.1793	4.7597	1.0925	6.0168	2.5278	2.5278	4.9230	4.9230		1.7783	1.7783	6.9050	6.1712	6.1712
H12	2.7230	2.7801	2.1719	4.2228	1.0918	5.1801	3.0860	2.5346	4.4153	4.7533	1.7783		1.7620	6.1712	5.3555	5.0574
H13	2.7230	2.7801	2.1719	4.2228	1.0918	5.1801	2.5346	3.0860	4.7533	4.4153	1.7783	1.7620		6.1712	5.0574	5.3555
H14	3.8627	3.4872	4.7597	2.1793	6.0168	1.0925	4.9230	4.9230	2.5278	2.5278	6.9050	6.1712	6.1712		1.7783	1.7783
H15	2.7230	2.7801	4.2228	2.1719	5.1801	1.0918	4.4153	4.7533	3.0860	2.5346	6.1712	5.3555	5.0574	1.7783		1.7620
H16	2.7230	2.7801	4.2228	2.1719	5.1801	1.0918	4.7533	4.4153	2.5346	3.0860	6.1712	5.0574	5.3555	1.7783	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.965	O1	C2	C4	121.965
C2	C3	C5	111.677	C2	C3	H7	108.248
C2	C3	H8	108.248	C2	C4	C6	111.677
C2	C4	H9	108.248	C2	C4	H10	108.248
C3	C2	C4	116.070	C3	C5	H11	110.758
C3	C5	H12	110.211	C3	C5	H13	110.211
C4	C6	H14	110.758	C4	C6	H15	110.211
C4	C6	H16	110.211	C5	C3	H7	110.954
C5	C3	H8	110.954	C6	C4	H9	110.954
C6	C4	H10	110.954	H7	C3	H8	106.568
H9	C4	H10	106.568	H11	C5	H12	109.001
H11	C5	H13	109.001	H12	C5	H13	107.587
H14	C6	H15	109.001	H14	C6	H16	109.001
H15	C6	H16	107.587

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G*

States and conformations

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