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	hartrees
Energy at 0K	-269.950602
Energy at 298.15K
HF Energy	-269.950602
Nuclear repulsion energy	238.553132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	2965	67.98
2	A₁	3217	2895	4.96
3	A₁	3204	2884	51.13
4	A₁	1875	1687	148.67
5	A₁	1648	1483	14.95
6	A₁	1628	1465	29.36
7	A₁	1575	1417	9.40
8	A₁	1506	1356	2.63
9	A₁	1222	1100	7.11
10	A₁	1109	998	7.74
11	A₁	848	763	0.00
12	A₁	434	390	0.44
13	A₁	209	188	0.98
14	A₂	3313	2982	0.00
15	A₂	3234	2911	0.00
16	A₂	1641	1477	0.00
17	A₂	1385	1246	0.00
18	A₂	1126	1013	0.00
19	A₂	806	725	0.00
20	A₂	224	202	0.00
21	A₂	26i	23i	0.00
22	B₁	3314	2982	106.27
23	B₁	3248	2923	37.91
24	B₁	1641	1477	17.75
25	B₁	1429	1286	2.08
26	B₁	1275	1147	0.07
27	B₁	910	819	15.99
28	B₁	510	459	0.54
29	B₁	208	187	0.50
30	B₁	61	55	0.60
31	B₂	3295	2965	27.27
32	B₂	3215	2893	70.72
33	B₂	3194	2875	31.47
34	B₂	1648	1483	9.42
35	B₂	1618	1456	0.59
36	B₂	1574	1417	6.71
37	B₂	1531	1378	34.98
38	B₂	1256	1130	53.51
39	B₂	1147	1032	0.21
40	B₂	1029	926	15.06
41	B₂	676	608	13.36
42	B₂	333	300	15.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.065
C3	0.000	1.294	-0.734
C4	0.000	-1.294	-0.734
C5	0.000	2.559	0.131
C6	0.000	-2.559	0.131
H7	0.867	1.282	-1.389
H8	-0.867	1.282	-1.389
H9	-0.867	-1.282	-1.389
H10	0.867	-1.282	-1.389
H11	0.000	3.442	-0.498
H12	-0.872	2.592	0.771
H13	0.872	2.592	0.771
H14	0.000	-3.442	-0.498
H15	0.872	-2.592	0.771
H16	-0.872	-2.592	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2245	2.4016	2.4016	2.8091	2.8091	3.0934	3.0934	3.0934	3.0934	3.8788	2.7836	2.7836	3.8788	2.7836	2.7836
C2	1.2245		1.5204	1.5204	2.5598	2.5598	2.1233	2.1233	2.1233	2.1233	3.4882	2.8243	2.8243	3.4882	2.8243	2.8243
C3	2.4016	1.5204		2.5871	1.5326	3.9483	1.0868	1.0868	2.7950	2.7950	2.1618	2.1703	2.1703	4.7418	4.2569	4.2569
C4	2.4016	1.5204	2.5871		3.9483	1.5326	2.7950	2.7950	1.0868	1.0868	4.7418	4.2569	4.2569	2.1618	2.1703	2.1703
C5	2.8091	2.5598	1.5326	3.9483		5.1178	2.1664	2.1664	4.2203	4.2203	1.0844	1.0823	1.0823	6.0342	5.2632	5.2632
C6	2.8091	2.5598	3.9483	1.5326	5.1178		4.2203	4.2203	2.1664	2.1664	6.0342	5.2632	5.2632	1.0844	1.0823	1.0823
H7	3.0934	2.1233	1.0868	2.7950	2.1664	4.2203		1.7339	3.0945	2.5631	2.4930	3.0670	2.5262	4.8848	4.4349	4.7637
H8	3.0934	2.1233	1.0868	2.7950	2.1664	4.2203	1.7339		2.5631	3.0945	2.4930	2.5262	3.0670	4.8848	4.7637	4.4349
H9	3.0934	2.1233	2.7950	1.0868	4.2203	2.1664	3.0945	2.5631		1.7339	4.8848	4.4349	4.7637	2.4930	3.0670	2.5262
H10	3.0934	2.1233	2.7950	1.0868	4.2203	2.1664	2.5631	3.0945	1.7339		4.8848	4.7637	4.4349	2.4930	2.5262	3.0670
H11	3.8788	3.4882	2.1618	4.7418	1.0844	6.0342	2.4930	2.4930	4.8848	4.8848		1.7588	1.7588	6.8848	6.2276	6.2276
H12	2.7836	2.8243	2.1703	4.2569	1.0823	5.2632	3.0670	2.5262	4.4349	4.7637	1.7588		1.7446	6.2276	5.4696	5.1838
H13	2.7836	2.8243	2.1703	4.2569	1.0823	5.2632	2.5262	3.0670	4.7637	4.4349	1.7588	1.7446		6.2276	5.1838	5.4696
H14	3.8788	3.4882	4.7418	2.1618	6.0342	1.0844	4.8848	4.8848	2.4930	2.4930	6.8848	6.2276	6.2276		1.7588	1.7588
H15	2.7836	2.8243	4.2569	2.1703	5.2632	1.0823	4.4349	4.7637	3.0670	2.5262	6.2276	5.4696	5.1838	1.7588		1.7446
H16	2.7836	2.8243	4.2569	2.1703	5.2632	1.0823	4.7637	4.4349	2.5262	3.0670	6.2276	5.1838	5.4696	1.7588	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.700	O1	C2	C4	121.700
C2	C3	C5	113.954	C2	C3	H7	107.904
C2	C3	H8	107.904	C2	C4	C6	113.954
C2	C4	H9	107.904	C2	C4	H10	107.904
C3	C2	C4	116.600	C3	C5	H11	110.216
C3	C5	H12	111.020	C3	C5	H13	111.020
C4	C6	H14	110.216	C4	C6	H15	111.020
C4	C6	H16	111.020	C5	C3	H7	110.444
C5	C3	H8	110.444	C6	C4	H9	110.444
C6	C4	H10	110.444	H7	C3	H8	105.825
H9	C4	H10	105.825	H11	C5	H12	108.537
H11	C5	H13	108.537	H12	C5	H13	107.412
H14	C6	H15	108.537	H14	C6	H16	108.537
H15	C6	H16	107.412

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

using model chemistry: HF/LANL2DZ

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	-0.386
2	C	0.389
3	C	-0.378
4	C	-0.378
5	C	-0.538
6	C	-0.538
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.169
12	H	0.189
13	H	0.189
14	H	0.169
15	H	0.189
16	H	0.189

<r²>	216.874
(<r²>)^1/2	14.727

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

using model chemistry: HF/LANL2DZ

States and conformations

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