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	hartrees
Energy at 0K	-271.892356
Energy at 298.15K
HF Energy	-271.892356
Nuclear repulsion energy	235.811109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3034	10.47
2	A'	3086	2985	37.99
3	A'	3041	2942	17.72
4	A'	3030	2932	5.61
5	A'	3018	2920	28.33
6	A'	2998	2900	14.84
7	A'	1777	1720	166.37
8	A'	1509	1460	7.05
9	A'	1492	1443	2.17
10	A'	1467	1420	21.50
11	A'	1450	1403	4.40
12	A'	1417	1371	0.81
13	A'	1398	1352	33.78
14	A'	1386	1341	27.55
15	A'	1327	1284	14.52
16	A'	1183	1144	68.15
17	A'	1129	1092	0.01
18	A'	1046	1012	0.14
19	A'	962	931	6.51
20	A'	903	874	11.59
21	A'	821	794	1.70
22	A'	594	575	11.39
23	A'	397	384	1.31
24	A'	339	328	2.32
25	A'	173	168	5.01
26	A"	3084	2984	66.32
27	A"	3082	2982	0.08
28	A"	3058	2959	0.94
29	A"	3018	2920	7.09
30	A"	1502	1453	6.33
31	A"	1478	1430	10.12
32	A"	1328	1285	0.06
33	A"	1256	1215	0.05
34	A"	1145	1108	0.71
35	A"	981	950	0.87
36	A"	837	810	0.42
37	A"	726	702	3.52
38	A"	478	462	0.17
39	A"	244	236	0.02
40	A"	99	96	0.02
41	A"	91	88	1.24
42	A"	17i	17i	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.418	1.356	0.000
C2	-1.468	0.157	0.000
C3	0.000	0.573	0.000
C4	0.988	-0.586	0.000
C5	2.459	-0.208	0.000
O6	0.630	-1.739	0.000
H7	-3.459	1.032	0.000
H8	-2.267	1.983	0.881
H9	-2.267	1.983	-0.881
H10	-1.661	-0.471	0.870
H11	-1.661	-0.471	-0.870
H12	0.224	1.202	-0.869
H13	0.224	1.202	0.869
H14	3.071	-1.106	0.000
H15	2.695	0.397	-0.877
H16	2.695	0.397	0.877

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5290	2.5414	3.9205	5.1210	4.3438	1.0905	1.0919	1.0919	2.1610	2.1610	2.7854	2.7854	6.0157	5.2757	5.2757
C2	1.5290		1.5262	2.5664	3.9439	2.8284	2.1743	2.1789	2.1789	1.0907	1.0907	2.1703	2.1703	4.7120	4.2619	4.2619
C3	2.5414	1.5262		1.5229	2.5796	2.3963	3.4894	2.8113	2.8113	2.1462	2.1462	1.0955	1.0955	3.5001	2.8399	2.8399
C4	3.9205	2.5664	1.5229		1.5183	1.2071	4.7322	4.2392	4.2392	2.7902	2.7902	2.1291	2.1291	2.1471	2.1566	2.1566
C5	5.1210	3.9439	2.5796	1.5183		2.3844	6.0461	5.2827	5.2827	4.2182	4.2182	2.7811	2.7811	1.0869	1.0918	1.0918
O6	4.3438	2.8284	2.3963	1.2071	2.3844		4.9396	4.7982	4.7982	2.7589	2.7589	3.0928	3.0928	2.5215	3.0977	3.0977
H7	1.0905	2.1743	3.4894	4.7322	6.0461	4.9396		1.7613	1.7613	2.5004	2.5004	3.7881	3.7881	6.8712	6.2489	6.2489
H8	1.0919	2.1789	2.8113	4.2392	5.2827	4.7982	1.7613		1.7620	2.5284	3.0756	3.1430	2.6108	6.2300	5.4982	5.2095
H9	1.0919	2.1789	2.8113	4.2392	5.2827	4.7982	1.7613	1.7620		3.0756	2.5284	2.6108	3.1430	6.2300	5.2095	5.4982
H10	2.1610	1.0907	2.1462	2.7902	4.2182	2.7589	2.5004	2.5284	3.0756		1.7406	3.0619	2.5201	4.8527	4.7730	4.4416
H11	2.1610	1.0907	2.1462	2.7902	4.2182	2.7589	2.5004	3.0756	2.5284	1.7406		2.5201	3.0619	4.8527	4.4416	4.7730
H12	2.7854	2.1703	1.0955	2.1291	2.7811	3.0928	3.7881	3.1430	2.6108	3.0619	2.5201		1.7378	3.7662	2.5988	3.1310
H13	2.7854	2.1703	1.0955	2.1291	2.7811	3.0928	3.7881	2.6108	3.1430	2.5201	3.0619	1.7378		3.7662	3.1310	2.5988
H14	6.0157	4.7120	3.5001	2.1471	1.0869	2.5215	6.8712	6.2300	6.2300	4.8527	4.8527	3.7662	3.7662		1.7804	1.7804
H15	5.2757	4.2619	2.8399	2.1566	1.0918	3.0977	6.2489	5.4982	5.2095	4.7730	4.4416	2.5988	3.1310	1.7804		1.7547
H16	5.2757	4.2619	2.8399	2.1566	1.0918	3.0977	6.2489	5.2095	5.4982	4.4416	4.7730	3.1310	2.5988	1.7804	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.573	C1	C2	H10	110.029
C1	C2	H11	110.029	C2	C1	H7	111.096
C2	C1	H8	111.375	C2	C1	H9	111.375
C2	C3	C4	114.636	C2	C3	H12	110.677
C2	C3	H13	110.677	C3	C2	H10	109.060
C3	C2	H11	109.060	C3	C4	C5	116.035
C3	C4	O6	122.320	C4	C3	H12	107.688
C4	C3	H13	107.688	C4	C5	H14	109.896
C4	C5	H15	110.361	C4	C5	H16	110.361
C5	C4	O6	121.645	H7	C1	H8	107.614
H7	C1	H9	107.614	H8	C1	H9	107.575
H10	C2	H11	105.860	H12	C3	H13	104.966
H14	C5	H15	109.611	H14	C5	H16	109.611
H15	C5	H16	106.951

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: B3LYPultrafine/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	C	-0.746
2	C	-0.143
3	C	-0.115
4	C	0.523
5	C	-0.652
6	O	-0.746
7	H	0.186
8	H	0.188
9	H	0.188
10	H	0.148
11	H	0.148
12	H	0.187
13	H	0.187
14	H	0.207
15	H	0.220
16	H	0.220

	x	y	z	Total
	0.691	2.743	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	11.562	-0.528	0.000
y	-0.528	10.216	0.000
z	0.000	0.000	8.051

<r²>	229.070
(<r²>)^1/2	15.135

All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)