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	hartrees
Energy at 0K	-271.816788
Energy at 298.15K
HF Energy	-271.816788
Nuclear repulsion energy	238.063069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3025	31.91
2	A₁	3047	2957	1.26
3	A₁	3025	2936	29.10
4	A₁	1770	1718	133.80
5	A₁	1473	1430	7.48
6	A₁	1442	1399	16.81
7	A₁	1396	1355	10.71
8	A₁	1342	1302	5.09
9	A₁	1110	1077	2.17
10	A₁	1021	991	1.92
11	A₁	780	757	2.06
12	A₁	407	395	0.54
13	A₁	193	188	1.02
14	A₂	3124	3031	0.00
15	A₂	3042	2951	0.00
16	A₂	1465	1421	0.00
17	A₂	1250	1213	0.00
18	A₂	990	961	0.00
19	A₂	701	680	0.00
20	A₂	197	191	0.00
21	A₂	21	21	0.00
22	B₁	3124	3032	47.39
23	B₁	3054	2963	18.56
24	B₁	1465	1422	13.76
25	B₁	1296	1257	0.54
26	B₁	1129	1095	0.07
27	B₁	815	791	8.60
28	B₁	466	452	0.01
29	B₁	179	173	0.30
30	B₁	68	66	0.35
31	B₂	3117	3025	13.25
32	B₂	3046	2956	48.85
33	B₂	3015	2925	16.05
34	B₂	1473	1430	12.19
35	B₂	1429	1386	1.90
36	B₂	1395	1353	0.24
37	B₂	1376	1335	33.33
38	B₂	1135	1101	54.07
39	B₂	1003	974	13.81
40	B₂	966	938	19.74
41	B₂	618	599	3.72
42	B₂	303	295	12.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.074
C3	0.000	1.295	-0.728
C4	0.000	-1.295	-0.728
C5	0.000	2.561	0.124
C6	0.000	-2.561	0.124
H7	0.875	1.269	-1.399
H8	-0.875	1.269	-1.399
H9	-0.875	-1.269	-1.399
H10	0.875	-1.269	-1.399
H11	0.000	3.454	-0.515
H12	-0.884	2.598	0.773
H13	0.884	2.598	0.773
H14	0.000	-3.454	-0.515
H15	0.884	-2.598	0.773
H16	-0.884	-2.598	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2178	2.3998	2.3998	2.8147	2.8147	3.1017	3.1017	3.1017	3.1017	3.8982	2.7925	2.7925	3.8982	2.7925	2.7925
C2	1.2178		1.5234	1.5234	2.5615	2.5615	2.1326	2.1326	2.1326	2.1326	3.5039	2.8315	2.8315	3.5039	2.8315	2.8315
C3	2.3998	1.5234		2.5895	1.5266	3.9489	1.1027	1.1027	2.7911	2.7911	2.1697	2.1758	2.1758	4.7535	4.2646	4.2646
C4	2.3998	1.5234	2.5895		3.9489	1.5266	2.7911	2.7911	1.1027	1.1027	4.7535	4.2646	4.2646	2.1697	2.1758	2.1758
C5	2.8147	2.5615	1.5266	3.9489		5.1220	2.1805	2.1805	4.2141	4.2141	1.0983	1.0973	1.0973	6.0488	5.2738	5.2738
C6	2.8147	2.5615	3.9489	1.5266	5.1220		4.2141	4.2141	2.1805	2.1805	6.0488	5.2738	5.2738	1.0983	1.0973	1.0973
H7	3.1017	2.1326	1.1027	2.7911	2.1805	4.2141		1.7495	3.0832	2.5388	2.5138	3.0948	2.5465	4.8843	4.4355	4.7715
H8	3.1017	2.1326	1.1027	2.7911	2.1805	4.2141	1.7495		2.5388	3.0832	2.5138	2.5465	3.0948	4.8843	4.7715	4.4355
H9	3.1017	2.1326	2.7911	1.1027	4.2141	2.1805	3.0832	2.5388		1.7495	4.8843	4.4355	4.7715	2.5138	3.0948	2.5465
H10	3.1017	2.1326	2.7911	1.1027	4.2141	2.1805	2.5388	3.0832	1.7495		4.8843	4.7715	4.4355	2.5138	2.5465	3.0948
H11	3.8982	3.5039	2.1697	4.7535	1.0983	6.0488	2.5138	2.5138	4.8843	4.8843		1.7818	1.7818	6.9079	6.2500	6.2500
H12	2.7925	2.8315	2.1758	4.2646	1.0973	5.2738	3.0948	2.5465	4.4355	4.7715	1.7818		1.7680	6.2500	5.4877	5.1951
H13	2.7925	2.8315	2.1758	4.2646	1.0973	5.2738	2.5465	3.0948	4.7715	4.4355	1.7818	1.7680		6.2500	5.1951	5.4877
H14	3.8982	3.5039	4.7535	2.1697	6.0488	1.0983	4.8843	4.8843	2.5138	2.5138	6.9079	6.2500	6.2500		1.7818	1.7818
H15	2.7925	2.8315	4.2646	2.1758	5.2738	1.0973	4.4355	4.7715	3.0948	2.5465	6.2500	5.4877	5.1951	1.7818		1.7680
H16	2.7925	2.8315	4.2646	2.1758	5.2738	1.0973	4.7715	4.4355	2.5465	3.0948	6.2500	5.1951	5.4877	1.7818	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.798	O1	C2	C4	121.798
C2	C3	C5	114.245	C2	C3	H7	107.520
C2	C3	H8	107.520	C2	C4	C6	114.245
C2	C4	H9	107.520	C2	C4	H10	107.520
C3	C2	C4	116.404	C3	C5	H11	110.439
C3	C5	H12	110.979	C3	C5	H13	110.979
C4	C6	H14	110.439	C4	C6	H15	110.979
C4	C6	H16	110.979	C5	C3	H7	111.035
C5	C3	H8	111.035	C6	C4	H9	111.035
C6	C4	H10	111.035	H7	C3	H8	104.986
H9	C4	H10	104.986	H11	C5	H12	108.497
H11	C5	H13	108.497	H12	C5	H13	107.342
H14	C6	H15	108.497	H14	C6	H16	108.497
H15	C6	H16	107.342

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.569
2	C	0.021
3	C	0.790
4	C	0.790
5	C	0.894
6	C	0.894
7	H	-0.328
8	H	-0.328
9	H	-0.328
10	H	-0.328
11	H	-0.258
12	H	-0.248
13	H	-0.248
14	H	-0.258
15	H	-0.248
16	H	-0.248

<r²>	217.404
(<r²>)^1/2	14.745

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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