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	hartrees
Energy at 0K	-271.623827
Energy at 298.15K
HF Energy	-271.623827
Nuclear repulsion energy	238.252234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3161	32.16
2	A₁	3076	3076	1.44
3	A₁	3056	3056	27.69
4	A₁	1770	1770	89.00
5	A₁	1544	1544	11.22
6	A₁	1514	1514	25.69
7	A₁	1475	1475	13.34
8	A₁	1403	1403	8.30
9	A₁	1149	1149	3.71
10	A₁	1065	1065	4.25
11	A₁	806	806	1.29
12	A₁	425	425	0.33
13	A₁	205	205	0.75
14	A₂	3169	3169	0.00
15	A₂	3085	3085	0.00
16	A₂	1547	1547	0.00
17	A₂	1299	1299	0.00
18	A₂	1053	1053	0.00
19	A₂	750	750	0.00
20	A₂	203	203	0.00
21	A₂	45i	45i	0.00
22	B₁	3170	3170	46.81
23	B₁	3096	3096	20.14
24	B₁	1547	1547	19.10
25	B₁	1344	1344	1.03
26	B₁	1180	1180	0.40
27	B₁	858	858	16.62
28	B₁	477	477	0.22
29	B₁	182	182	0.30
30	B₁	65	65	0.27
31	B₂	3161	3161	15.37
32	B₂	3075	3075	45.31
33	B₂	3048	3048	13.95
34	B₂	1543	1543	13.21
35	B₂	1503	1503	1.64
36	B₂	1475	1475	11.86
37	B₂	1424	1424	39.39
38	B₂	1182	1182	64.19
39	B₂	1072	1072	0.67
40	B₂	994	994	21.05
41	B₂	643	643	4.03
42	B₂	321	321	14.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.296
C2	0.000	0.000	0.060
C3	0.000	1.292	-0.738
C4	0.000	-1.292	-0.738
C5	0.000	2.546	0.133
C6	0.000	-2.546	0.133
H7	0.875	1.279	-1.404
H8	-0.875	1.279	-1.404
H9	-0.875	-1.279	-1.404
H10	0.875	-1.279	-1.404
H11	0.000	3.447	-0.488
H12	-0.880	2.569	0.781
H13	0.880	2.569	0.781
H14	0.000	-3.447	-0.488
H15	0.880	-2.569	0.781
H16	-0.880	-2.569	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2363	2.4096	2.4096	2.7994	2.7994	3.1127	3.1127	3.1127	3.1127	3.8815	2.7644	2.7644	3.8815	2.7644	2.7644
C2	1.2363		1.5183	1.5183	2.5475	2.5475	2.1313	2.1313	2.1313	2.1313	3.4905	2.8102	2.8102	3.4905	2.8102	2.8102
C3	2.4096	1.5183		2.5839	1.5272	3.9360	1.0996	1.0996	2.7962	2.7962	2.1698	2.1713	2.1713	4.7459	4.2418	4.2418
C4	2.4096	1.5183	2.5839		3.9360	1.5272	2.7962	2.7962	1.0996	1.0996	4.7459	4.2418	4.2418	2.1698	2.1713	2.1713
C5	2.7994	2.5475	1.5272	3.9360		5.0929	2.1757	2.1757	4.2143	4.2143	1.0941	1.0934	1.0934	6.0258	5.2313	5.2313
C6	2.7994	2.5475	3.9360	1.5272	5.0929		4.2143	4.2143	2.1757	2.1757	6.0258	5.2313	5.2313	1.0941	1.0934	1.0934
H7	3.1127	2.1313	1.0996	2.7962	2.1757	4.2143		1.7502	3.0994	2.5579	2.5112	3.0855	2.5374	4.8930	4.4253	4.7607
H8	3.1127	2.1313	1.0996	2.7962	2.1757	4.2143	1.7502		2.5579	3.0994	2.5112	2.5374	3.0855	4.8930	4.7607	4.4253
H9	3.1127	2.1313	2.7962	1.0996	4.2143	2.1757	3.0994	2.5579		1.7502	4.8930	4.4253	4.7607	2.5112	3.0855	2.5374
H10	3.1127	2.1313	2.7962	1.0996	4.2143	2.1757	2.5579	3.0994	1.7502		4.8930	4.7607	4.4253	2.5112	2.5374	3.0855
H11	3.8815	3.4905	2.1698	4.7459	1.0941	6.0258	2.5112	2.5112	4.8930	4.8930		1.7766	1.7766	6.8946	6.2118	6.2118
H12	2.7644	2.8102	2.1713	4.2418	1.0934	5.2313	3.0855	2.5374	4.4253	4.7607	1.7766		1.7607	6.2118	5.4321	5.1388
H13	2.7644	2.8102	2.1713	4.2418	1.0934	5.2313	2.5374	3.0855	4.7607	4.4253	1.7766	1.7607		6.2118	5.1388	5.4321
H14	3.8815	3.4905	4.7459	2.1698	6.0258	1.0941	4.8930	4.8930	2.5112	2.5112	6.8946	6.2118	6.2118		1.7766	1.7766
H15	2.7644	2.8102	4.2418	2.1713	5.2313	1.0934	4.4253	4.7607	3.0855	2.5374	6.2118	5.4321	5.1388	1.7766		1.7607
H16	2.7644	2.8102	4.2418	2.1713	5.2313	1.0934	4.7607	4.4253	2.5374	3.0855	6.2118	5.1388	5.4321	1.7766	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.689	O1	C2	C4	121.689
C2	C3	C5	113.538	C2	C3	H7	107.934
C2	C3	H8	107.934	C2	C4	C6	113.538
C2	C4	H9	107.934	C2	C4	H10	107.934
C3	C2	C4	116.621	C3	C5	H11	110.651
C3	C5	H12	110.812	C3	C5	H13	110.812
C4	C6	H14	110.651	C4	C6	H15	110.812
C4	C6	H16	110.812	C5	C3	H7	110.792
C5	C3	H8	110.792	C6	C4	H9	110.792
C6	C4	H10	110.792	H7	C3	H8	105.473
H9	C4	H10	105.473	H11	C5	H12	108.609
H11	C5	H13	108.609	H12	C5	H13	107.242
H14	C6	H15	108.609	H14	C6	H16	108.609
H15	C6	H16	107.242

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

using model chemistry: wB97X-D/6-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.428
2	C	0.385
3	C	-0.384
4	C	-0.384
5	C	-0.453
6	C	-0.453
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.151
12	H	0.175
13	H	0.175
14	H	0.151
15	H	0.175
16	H	0.175

<r²>	215.503
(<r²>)^1/2	14.680

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

using model chemistry: wB97X-D/6-31G

States and conformations

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