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	hartrees
Energy at 0K	-271.494767
Energy at 298.15K
HF Energy	-271.201823
Nuclear repulsion energy	238.867343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3178	30.68
2	A₁	3099	3099	2.17
3	A₁	3072	3072	26.63
4	A₁	1792	1792	90.39
5	A₁	1536	1536	5.76
6	A₁	1500	1500	11.32
7	A₁	1450	1450	8.74
8	A₁	1381	1381	5.81
9	A₁	1135	1135	1.66
10	A₁	1035	1035	1.90
11	A₁	794	794	1.42
12	A₁	413	413	0.40
13	A₁	197	197	0.51
14	A₂	3186	3186	0.00
15	A₂	3096	3096	0.00
16	A₂	1531	1531	0.00
17	A₂	1287	1287	0.00
18	A₂	1019	1019	0.00
19	A₂	727	727	0.00
20	A₂	211	211	0.00
21	A₂	29	29	0.00
22	B₁	3186	3186	43.15
23	B₁	3107	3107	22.43
24	B₁	1531	1531	10.38
25	B₁	1326	1326	1.06
26	B₁	1160	1160	0.10
27	B₁	833	833	9.44
28	B₁	467	467	0.00
29	B₁	188	188	0.30
30	B₁	66	66	0.18
31	B₂	3178	3178	14.72
32	B₂	3099	3099	41.89
33	B₂	3062	3062	9.75
34	B₂	1536	1536	9.13
35	B₂	1488	1488	2.11
36	B₂	1449	1449	0.03
37	B₂	1417	1417	29.07
38	B₂	1161	1161	65.60
39	B₂	1030	1030	10.77
40	B₂	984	984	16.01
41	B₂	629	629	4.60
42	B₂	314	314	13.30

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.062
C3	0.000	1.295	-0.737
C4	0.000	-1.295	-0.737
C5	0.000	2.543	0.137
C6	0.000	-2.543	0.137
H7	0.871	1.279	-1.403
H8	-0.871	1.279	-1.403
H9	-0.871	-1.279	-1.403
H10	0.871	-1.279	-1.403
H11	0.000	3.444	-0.478
H12	-0.878	2.563	0.783
H13	0.878	2.563	0.783
H14	0.000	-3.444	-0.478
H15	0.878	-2.563	0.783
H16	-0.878	-2.563	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2214	2.3999	2.3999	2.7894	2.7894	3.0999	3.0999	3.0999	3.0999	3.8684	2.7548	2.7548	3.8684	2.7548	2.7548
C2	1.2214		1.5218	1.5218	2.5441	2.5441	2.1306	2.1306	2.1306	2.1306	3.4864	2.8032	2.8032	3.4864	2.8032	2.8032
C3	2.3999	1.5218		2.5903	1.5236	3.9365	1.0962	1.0962	2.7976	2.7976	2.1649	2.1650	2.1650	4.7467	4.2384	4.2384
C4	2.3999	1.5218	2.5903		3.9365	1.5236	2.7976	2.7976	1.0962	1.0962	4.7467	4.2384	4.2384	2.1649	2.1650	2.1650
C5	2.7894	2.5441	1.5236	3.9365		5.0861	2.1743	2.1743	4.2114	4.2114	1.0909	1.0899	1.0899	6.0189	5.2208	5.2208
C6	2.7894	2.5441	3.9365	1.5236	5.0861		4.2114	4.2114	2.1743	2.1743	6.0189	5.2208	5.2208	1.0909	1.0899	1.0899
H7	3.0999	2.1306	1.0962	2.7976	2.1743	4.2114		1.7414	3.0942	2.5576	2.5109	3.0794	2.5349	4.8912	4.4198	4.7531
H8	3.0999	2.1306	1.0962	2.7976	2.1743	4.2114	1.7414		2.5576	3.0942	2.5109	2.5349	3.0794	4.8912	4.7531	4.4198
H9	3.0999	2.1306	2.7976	1.0962	4.2114	2.1743	3.0942	2.5576		1.7414	4.8912	4.4198	4.7531	2.5109	3.0794	2.5349
H10	3.0999	2.1306	2.7976	1.0962	4.2114	2.1743	2.5576	3.0942	1.7414		4.8912	4.7531	4.4198	2.5109	2.5349	3.0794
H11	3.8684	3.4864	2.1649	4.7467	1.0909	6.0189	2.5109	2.5109	4.8912	4.8912		1.7709	1.7709	6.8889	6.2004	6.2004
H12	2.7548	2.8032	2.1650	4.2384	1.0899	5.2208	3.0794	2.5349	4.4198	4.7531	1.7709		1.7557	6.2004	5.4180	5.1256
H13	2.7548	2.8032	2.1650	4.2384	1.0899	5.2208	2.5349	3.0794	4.7531	4.4198	1.7709	1.7557		6.2004	5.1256	5.4180
H14	3.8684	3.4864	4.7467	2.1649	6.0189	1.0909	4.8912	4.8912	2.5109	2.5109	6.8889	6.2004	6.2004		1.7709	1.7709
H15	2.7548	2.8032	4.2384	2.1650	5.2208	1.0899	4.4198	4.7531	3.0794	2.5349	6.2004	5.4180	5.1256	1.7709		1.7557
H16	2.7548	2.8032	4.2384	2.1650	5.2208	1.0899	4.7531	4.4198	2.5349	3.0794	6.2004	5.1256	5.4180	1.7709	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.672	O1	C2	C4	121.672
C2	C3	C5	113.318	C2	C3	H7	107.832
C2	C3	H8	107.832	C2	C4	C6	113.318
C2	C4	H9	107.832	C2	C4	H10	107.832
C3	C2	C4	116.656	C3	C5	H11	110.706
C3	C5	H12	110.776	C3	C5	H13	110.776
C4	C6	H14	110.706	C4	C6	H15	110.776
C4	C6	H16	110.776	C5	C3	H7	111.142
C5	C3	H8	111.142	C6	C4	H9	111.142
C6	C4	H10	111.142	H7	C3	H8	105.171
H9	C4	H10	105.171	H11	C5	H12	108.585
H11	C5	H13	108.585	H12	C5	H13	107.306
H14	C6	H15	108.585	H14	C6	H16	108.585
H15	C6	H16	107.306

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

using model chemistry: B2PLYP/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	-0.436
2	C	0.425
3	C	-0.274
4	C	-0.274
5	C	-0.312
6	C	-0.312
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.100
12	H	0.123
13	H	0.123
14	H	0.100
15	H	0.123
16	H	0.123

<r²>	215.016
(<r²>)^1/2	14.663

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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