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	hartrees
Energy at 0K	-271.087531
Energy at 298.15K
HF Energy	-270.063844
Nuclear repulsion energy	239.663297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3036	15.05
2	A₁	3120	2947	1.89
3	A₁	3100	2928	15.39
4	A₁	1782	1683	68.43
5	A₁	1527	1442	5.90
6	A₁	1487	1404	14.59
7	A₁	1433	1354	9.36
8	A₁	1364	1289	4.42
9	A₁	1133	1070	1.18
10	A₁	1039	981	2.02
11	A₁	797	753	2.64
12	A₁	412	389	0.29
13	A₁	195	185	0.56
14	A₂	3221	3042	0.00
15	A₂	3138	2964	0.00
16	A₂	1523	1438	0.00
17	A₂	1276	1205	0.00
18	A₂	1008	952	0.00
19	A₂	717	677	0.00
20	A₂	222	210	0.00
21	A₂	30	28	0.00
22	B₁	3221	3042	21.35
23	B₁	3147	2972	10.03
24	B₁	1523	1438	12.31
25	B₁	1319	1246	0.60
26	B₁	1149	1085	0.18
27	B₁	824	779	9.90
28	B₁	470	444	0.02
29	B₁	200	189	0.27
30	B₁	67	63	0.18
31	B₂	3214	3035	10.02
32	B₂	3120	2947	27.78
33	B₂	3092	2921	8.10
34	B₂	1527	1442	10.31
35	B₂	1475	1393	2.39
36	B₂	1432	1353	0.46
37	B₂	1406	1328	36.03
38	B₂	1157	1093	56.79
39	B₂	1028	971	11.86
40	B₂	992	937	13.96
41	B₂	628	594	4.83
42	B₂	311	293	12.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.058
C3	0.000	1.289	-0.741
C4	0.000	-1.289	-0.741
C5	0.000	2.527	0.143
C6	0.000	-2.527	0.143
H7	0.871	1.273	-1.405
H8	-0.871	1.273	-1.405
H9	-0.871	-1.273	-1.405
H10	0.871	-1.273	-1.405
H11	0.000	3.436	-0.459
H12	-0.877	2.538	0.789
H13	0.877	2.538	0.789
H14	0.000	-3.436	-0.459
H15	0.877	-2.538	0.789
H16	-0.877	-2.538	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2175	2.3940	2.3940	2.7695	2.7695	3.0932	3.0932	3.0932	3.0932	3.8493	2.7287	2.7287	3.8493	2.7287	2.7287
C2	1.2175		1.5172	1.5172	2.5287	2.5287	2.1263	2.1263	2.1263	2.1263	3.4747	2.7827	2.7827	3.4747	2.7827	2.7827
C3	2.3940	1.5172		2.5789	1.5215	3.9179	1.0955	1.0955	2.7866	2.7866	2.1649	2.1611	2.1611	4.7337	4.2141	4.2141
C4	2.3940	1.5172	2.5789		3.9179	1.5215	2.7866	2.7866	1.0955	1.0955	4.7337	4.2141	4.2141	2.1649	2.1611	2.1611
C5	2.7695	2.5287	1.5215	3.9179		5.0546	2.1751	2.1751	4.1950	4.1950	1.0904	1.0896	1.0896	5.9936	5.1808	5.1808
C6	2.7695	2.5287	3.9179	1.5215	5.0546		4.1950	4.1950	2.1751	2.1751	5.9936	5.1808	5.1808	1.0904	1.0896	1.0896
H7	3.0932	2.1263	1.0955	2.7866	2.1751	4.1950		1.7421	3.0847	2.5457	2.5164	3.0778	2.5330	4.8811	4.3973	4.7321
H8	3.0932	2.1263	1.0955	2.7866	2.1751	4.1950	1.7421		2.5457	3.0847	2.5164	2.5330	3.0778	4.8811	4.7321	4.3973
H9	3.0932	2.1263	2.7866	1.0955	4.1950	2.1751	3.0847	2.5457		1.7421	4.8811	4.3973	4.7321	2.5164	3.0778	2.5330
H10	3.0932	2.1263	2.7866	1.0955	4.1950	2.1751	2.5457	3.0847	1.7421		4.8811	4.7321	4.3973	2.5164	2.5330	3.0778
H11	3.8493	3.4747	2.1649	4.7337	1.0904	5.9936	2.5164	2.5164	4.8811	4.8811		1.7709	1.7709	6.8718	6.1654	6.1654
H12	2.7287	2.7827	2.1611	4.2141	1.0896	5.1808	3.0778	2.5330	4.3973	4.7321	1.7709		1.7548	6.1654	5.3700	5.0752
H13	2.7287	2.7827	2.1611	4.2141	1.0896	5.1808	2.5330	3.0778	4.7321	4.3973	1.7709	1.7548		6.1654	5.0752	5.3700
H14	3.8493	3.4747	4.7337	2.1649	5.9936	1.0904	4.8811	4.8811	2.5164	2.5164	6.8718	6.1654	6.1654		1.7709	1.7709
H15	2.7287	2.7827	4.2141	2.1611	5.1808	1.0896	4.3973	4.7321	3.0778	2.5330	6.1654	5.3700	5.0752	1.7709		1.7548
H16	2.7287	2.7827	4.2141	2.1611	5.1808	1.0896	4.7321	4.3973	2.5330	3.0778	6.1654	5.0752	5.3700	1.7709	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.804	O1	C2	C4	121.804
C2	C3	C5	112.647	C2	C3	H7	107.857
C2	C3	H8	107.857	C2	C4	C6	112.647
C2	C4	H9	107.857	C2	C4	H10	107.857
C3	C2	C4	116.392	C3	C5	H11	110.886
C3	C5	H12	110.632	C3	C5	H13	110.632
C4	C6	H14	110.886	C4	C6	H15	110.632
C4	C6	H16	110.632	C5	C3	H7	111.395
C5	C3	H8	111.395	C6	C4	H9	111.395
C6	C4	H10	111.395	H7	C3	H8	105.334
H9	C4	H10	105.334	H11	C5	H12	108.657
H11	C5	H13	108.657	H12	C5	H13	107.272
H14	C6	H15	108.657	H14	C6	H16	108.657
H15	C6	H16	107.272

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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