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	hartrees
Energy at 0K	-271.789065
Energy at 298.15K
HF Energy	-271.789065
Nuclear repulsion energy	239.741916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3009	30.46
2	A₁	3069	2937	2.43
3	A₁	3048	2916	25.77
4	A₁	1829	1750	130.90
5	A₁	1502	1437	7.93
6	A₁	1463	1400	18.44
7	A₁	1417	1356	14.51
8	A₁	1356	1297	6.11
9	A₁	1126	1077	1.69
10	A₁	1032	988	2.67
11	A₁	795	761	2.12
12	A₁	411	393	0.51
13	A₁	194	185	0.62
14	A₂	3150	3013	0.00
15	A₂	3068	2936	0.00
16	A₂	1493	1428	0.00
17	A₂	1264	1209	0.00
18	A₂	1002	958	0.00
19	A₂	709	678	0.00
20	A₂	196	187	0.00
21	A₂	3	2	0.00
22	B₁	3150	3014	45.05
23	B₁	3079	2946	18.03
24	B₁	1493	1428	17.42
25	B₁	1309	1253	0.58
26	B₁	1142	1092	0.19
27	B₁	826	790	11.69
28	B₁	469	449	0.13
29	B₁	170	163	0.23
30	B₁	68	65	0.26
31	B₂	3145	3009	14.56
32	B₂	3069	2936	43.85
33	B₂	3038	2907	14.17
34	B₂	1502	1437	13.95
35	B₂	1449	1386	2.50
36	B₂	1417	1355	0.14
37	B₂	1398	1337	47.87
38	B₂	1148	1098	58.80
39	B₂	1016	972	13.73
40	B₂	983	941	18.72
41	B₂	632	604	3.58
42	B₂	308	295	13.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.069
C3	0.000	1.289	-0.730
C4	0.000	-1.289	-0.730
C5	0.000	2.537	0.133
C6	0.000	-2.537	0.133
H7	0.870	1.267	-1.398
H8	-0.870	1.267	-1.398
H9	-0.870	-1.267	-1.398
H10	0.870	-1.267	-1.398
H11	0.000	3.437	-0.485
H12	-0.878	2.563	0.780
H13	0.878	2.563	0.780
H14	0.000	-3.437	-0.485
H15	0.878	-2.563	0.780
H16	-0.878	-2.563	0.780

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2068	2.3841	2.3841	2.7828	2.7828	3.0834	3.0834	3.0834	3.0834	3.8618	2.7536	2.7536	3.8618	2.7536	2.7536
C2	1.2068		1.5164	1.5164	2.5382	2.5382	2.1242	2.1242	2.1242	2.1242	3.4814	2.8005	2.8005	3.4814	2.8005	2.8005
C3	2.3841	1.5164		2.5777	1.5177	3.9223	1.0966	1.0966	2.7813	2.7813	2.1621	2.1617	2.1617	4.7322	4.2289	4.2289
C4	2.3841	1.5164	2.5777		3.9223	1.5177	2.7813	2.7813	1.0966	1.0966	4.7322	4.2289	4.2289	2.1621	2.1617	2.1617
C5	2.7828	2.5382	1.5177	3.9223		5.0747	2.1706	2.1706	4.1921	4.1921	1.0915	1.0907	1.0907	6.0062	5.2152	5.2152
C6	2.7828	2.5382	3.9223	1.5177	5.0747		4.1921	4.1921	2.1706	2.1706	6.0062	5.2152	5.2152	1.0915	1.0907	1.0907
H7	3.0834	2.1242	1.0966	2.7813	2.1706	4.1921		1.7398	3.0742	2.5345	2.5093	3.0778	2.5336	4.8702	4.4056	4.7394
H8	3.0834	2.1242	1.0966	2.7813	2.1706	4.1921	1.7398		2.5345	3.0742	2.5093	2.5336	3.0778	4.8702	4.7394	4.4056
H9	3.0834	2.1242	2.7813	1.0966	4.1921	2.1706	3.0742	2.5345		1.7398	4.8702	4.4056	4.7394	2.5093	3.0778	2.5336
H10	3.0834	2.1242	2.7813	1.0966	4.1921	2.1706	2.5345	3.0742	1.7398		4.8702	4.7394	4.4056	2.5093	2.5336	3.0778
H11	3.8618	3.4814	2.1621	4.7322	1.0915	6.0062	2.5093	2.5093	4.8702	4.8702		1.7707	1.7707	6.8740	6.1940	6.1940
H12	2.7536	2.8005	2.1617	4.2289	1.0907	5.2152	3.0778	2.5336	4.4056	4.7394	1.7707		1.7550	6.1940	5.4173	5.1251
H13	2.7536	2.8005	2.1617	4.2289	1.0907	5.2152	2.5336	3.0778	4.7394	4.4056	1.7707	1.7550		6.1940	5.1251	5.4173
H14	3.8618	3.4814	4.7322	2.1621	6.0062	1.0915	4.8702	4.8702	2.5093	2.5093	6.8740	6.1940	6.1940		1.7707	1.7707
H15	2.7536	2.8005	4.2289	2.1617	5.2152	1.0907	4.4056	4.7394	3.0778	2.5336	6.1940	5.4173	5.1251	1.7707		1.7550
H16	2.7536	2.8005	4.2289	2.1617	5.2152	1.0907	4.7394	4.4056	2.5336	3.0778	6.1940	5.1251	5.4173	1.7707	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.791	O1	C2	C4	121.791
C2	C3	C5	113.556	C2	C3	H7	107.690
C2	C3	H8	107.690	C2	C4	C6	113.556
C2	C4	H9	107.690	C2	C4	H10	107.690
C3	C2	C4	116.418	C3	C5	H11	110.862
C3	C5	H12	110.880	C3	C5	H13	110.880
C4	C6	H14	110.862	C4	C6	H15	110.880
C4	C6	H16	110.880	C5	C3	H7	111.237
C5	C3	H8	111.237	C6	C4	H9	111.237
C6	C4	H10	111.237	H7	C3	H8	104.985
H9	C4	H10	104.985	H11	C5	H12	108.478
H11	C5	H13	108.478	H12	C5	H13	107.138
H14	C6	H15	108.478	H14	C6	H16	108.478
H15	C6	H16	107.138

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

using model chemistry: mPW1PW91/6-311G**

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	-0.314
2	C	0.226
3	C	-0.313
4	C	-0.313
5	C	-0.316
6	C	-0.316
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.118
12	H	0.132
13	H	0.132
14	H	0.118
15	H	0.132
16	H	0.132

<r²>	213.867
(<r²>)^1/2	14.624

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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