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	hartrees
Energy at 0K	-271.817100
Energy at 298.15K
HF Energy	-271.817100
Nuclear repulsion energy	239.991882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3008	25.53
2	A₁	3067	2938	1.70
3	A₁	3045	2917	22.96
4	A₁	1813	1737	138.77
5	A₁	1498	1435	7.32
6	A₁	1459	1398	20.24
7	A₁	1415	1356	11.94
8	A₁	1358	1302	5.33
9	A₁	1125	1078	2.26
10	A₁	1032	989	2.11
11	A₁	793	760	2.69
12	A₁	410	393	0.48
13	A₁	192	184	1.01
14	A₂	3144	3012	0.00
15	A₂	3063	2935	0.00
16	A₂	1490	1427	0.00
17	A₂	1265	1212	0.00
18	A₂	1002	960	0.00
19	A₂	705	676	0.00
20	A₂	198	189	0.00
21	A₂	33	32	0.00
22	B₁	3144	3013	37.77
23	B₁	3074	2945	12.93
24	B₁	1490	1427	15.73
25	B₁	1311	1256	0.32
26	B₁	1143	1095	0.09
27	B₁	823	788	10.69
28	B₁	467	448	0.01
29	B₁	177	169	0.33
30	B₁	70	67	0.36
31	B₂	3139	3008	11.78
32	B₂	3066	2938	43.12
33	B₂	3035	2908	16.56
34	B₂	1498	1435	12.95
35	B₂	1445	1384	2.46
36	B₂	1414	1355	0.50
37	B₂	1397	1338	40.07
38	B₂	1148	1100	54.28
39	B₂	1015	972	15.13
40	B₂	981	940	18.67
41	B₂	628	601	3.61
42	B₂	304	292	12.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.074
C3	0.000	1.284	-0.725
C4	0.000	-1.284	-0.725
C5	0.000	2.538	0.125
C6	0.000	-2.538	0.125
H7	0.868	1.258	-1.392
H8	-0.868	1.258	-1.392
H9	-0.868	-1.258	-1.392
H10	0.868	-1.258	-1.392
H11	0.000	3.429	-0.503
H12	-0.876	2.571	0.770
H13	0.876	2.571	0.770
H14	0.000	-3.429	-0.503
H15	0.876	-2.571	0.770
H16	-0.876	-2.571	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2069	2.3824	2.3824	2.7890	2.7890	3.0793	3.0793	3.0793	3.0793	3.8649	2.7636	2.7636	3.8649	2.7636	2.7636
C2	1.2069		1.5129	1.5129	2.5385	2.5385	2.1179	2.1179	2.1179	2.1179	3.4768	2.8037	2.8037	3.4768	2.8037	2.8037
C3	2.3824	1.5129		2.5684	1.5149	3.9156	1.0946	1.0946	2.7673	2.7673	2.1559	2.1587	2.1587	4.7180	4.2267	4.2267
C4	2.3824	1.5129	2.5684		3.9156	1.5149	2.7673	2.7673	1.0946	1.0946	4.7180	4.2267	4.2267	2.1559	2.1587	2.1587
C5	2.7890	2.5385	1.5149	3.9156		5.0760	2.1665	2.1665	4.1786	4.1786	1.0894	1.0887	1.0887	5.9994	5.2233	5.2233
C6	2.7890	2.5385	3.9156	1.5149	5.0760		4.1786	4.1786	2.1665	2.1665	5.9994	5.2233	5.2233	1.0894	1.0887	1.0887
H7	3.0793	2.1179	1.0946	2.7673	2.1665	4.1786		1.7353	3.0558	2.5152	2.5014	3.0727	2.5299	4.8481	4.3969	4.7300
H8	3.0793	2.1179	1.0946	2.7673	2.1665	4.1786	1.7353		2.5152	3.0558	2.5014	2.5299	3.0727	4.8481	4.7300	4.3969
H9	3.0793	2.1179	2.7673	1.0946	4.1786	2.1665	3.0558	2.5152		1.7353	4.8481	4.3969	4.7300	2.5014	3.0727	2.5299
H10	3.0793	2.1179	2.7673	1.0946	4.1786	2.1665	2.5152	3.0558	1.7353		4.8481	4.7300	4.3969	2.5014	2.5299	3.0727
H11	3.8649	3.4768	2.1559	4.7180	1.0894	5.9994	2.5014	2.5014	4.8481	4.8481		1.7675	1.7675	6.8571	6.1951	6.1951
H12	2.7636	2.8037	2.1587	4.2267	1.0887	5.2233	3.0727	2.5299	4.3969	4.7300	1.7675		1.7524	6.1951	5.4319	5.1414
H13	2.7636	2.8037	2.1587	4.2267	1.0887	5.2233	2.5299	3.0727	4.7300	4.3969	1.7675	1.7524		6.1951	5.1414	5.4319
H14	3.8649	3.4768	4.7180	2.1559	5.9994	1.0894	4.8481	4.8481	2.5014	2.5014	6.8571	6.1951	6.1951		1.7675	1.7675
H15	2.7636	2.8037	4.2267	2.1587	5.2233	1.0887	4.3969	4.7300	3.0727	2.5299	6.1951	5.4319	5.1414	1.7675		1.7524
H16	2.7636	2.8037	4.2267	2.1587	5.2233	1.0887	4.7300	4.3969	2.5299	3.0727	6.1951	5.1414	5.4319	1.7675	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.916	O1	C2	C4	121.916
C2	C3	C5	113.941	C2	C3	H7	107.544
C2	C3	H8	107.544	C2	C4	C6	113.941
C2	C4	H9	107.544	C2	C4	H10	107.544
C3	C2	C4	116.169	C3	C5	H11	110.687
C3	C5	H12	110.953	C3	C5	H13	110.953
C4	C6	H14	110.687	C4	C6	H15	110.953
C4	C6	H16	110.953	C5	C3	H7	111.223
C5	C3	H8	111.223	C6	C4	H9	111.223
C6	C4	H10	111.223	H7	C3	H8	104.873
H9	C4	H10	104.873	H11	C5	H12	108.474
H11	C5	H13	108.474	H12	C5	H13	107.180
H14	C6	H15	108.474	H14	C6	H16	108.474
H15	C6	H16	107.180

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.829
2	C	0.876
3	C	-0.303
4	C	-0.303
5	C	-0.699
6	C	-0.699
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.173
12	H	0.217
13	H	0.217
14	H	0.173
15	H	0.217
16	H	0.217

<r²>	213.689
(<r²>)^1/2	14.618

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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