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	hartrees
Energy at 0K	-270.882667
Energy at 298.15K	-270.893385
HF Energy	-270.026448
Nuclear repulsion energy	244.773434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3046	6.43
2	A	3200	3015	16.52
3	A	3196	3011	36.92
4	A	3194	3009	3.67
5	A	3192	3007	24.42
6	A	3189	3005	4.11
7	A	3125	2944	5.59
8	A	3111	2931	3.49
9	A	3102	2923	10.83
10	A	3101	2922	17.29
11	A	1779	1676	90.91
12	A	1574	1483	19.94
13	A	1570	1479	6.99
14	A	1559	1469	4.09
15	A	1553	1464	1.17
16	A	1538	1449	9.86
17	A	1528	1440	10.90
18	A	1476	1391	5.16
19	A	1454	1370	5.96
20	A	1443	1359	44.34
21	A	1397	1316	0.86
22	A	1375	1295	2.51
23	A	1305	1230	40.01
24	A	1230	1159	2.59
25	A	1173	1106	0.61
26	A	1127	1062	18.68
27	A	1052	992	1.13
28	A	1004	946	1.26
29	A	982	925	14.37
30	A	964	909	1.65
31	A	935	881	4.40
32	A	748	705	4.65
33	A	609	574	0.30
34	A	536	505	7.33
35	A	503	474	5.03
36	A	343	323	1.53
37	A	285	269	1.25
38	A	276	260	0.21
39	A	247	233	0.15
40	A	222	209	0.53
41	A	156	147	0.17
42	A	54	51	3.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.598	-0.896	-0.718
C2	0.817	-0.127	-0.163
H3	1.241	1.928	0.300
H4	2.364	0.748	1.015
H5	0.728	0.985	1.700
C6	1.318	0.946	0.779
H7	-0.786	-0.838	-1.302
C8	-0.681	-0.249	-0.384
H9	-0.924	1.681	-1.372
H10	-0.808	-2.019	0.877
H11	-1.328	1.696	0.355
H12	-1.196	-0.506	1.720
H13	-2.360	-1.211	0.592
H14	-2.429	0.948	-0.804
C15	-1.294	-1.045	0.773
C16	-1.374	1.100	-0.561

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2284	3.0226	2.5088	3.1841	2.3905	2.4547	2.3917	3.6641	3.0972	4.0527	3.7286	4.1810	4.4298	3.2570	3.5828
C2	1.2284		2.1481	2.1317	2.1707	1.5131	2.0915	1.5192	2.7861	2.7023	2.8618	2.7826	3.4413	3.4796	2.4853	2.5426
H3	3.0226	2.1481		1.7783	1.7633	1.0947	3.7848	2.9831	2.7469	4.4837	2.5796	3.7250	4.7860	3.9562	3.9352	2.8748
H4	2.5088	2.1317	1.7783		1.7886	1.0903	4.2196	3.4958	4.1687	4.2113	3.8679	3.8395	5.1316	5.1307	4.0810	4.0716
H5	3.1841	2.1707	1.7633	1.7886		1.0935	3.8243	2.8018	3.5567	3.4726	2.5576	2.4343	3.9482	4.0301	3.0115	3.0893
C6	2.3905	1.5131	1.0947	1.0903	1.0935		3.4557	2.6032	3.1929	3.6496	2.7822	3.0517	4.2682	4.0681	3.2844	3.0110
H7	2.4547	2.0915	3.7848	4.2196	3.8243	3.4557		1.0955	2.5238	2.4780	3.0754	3.0677	2.4909	2.4776	2.1460	2.1564
C8	2.3917	1.5192	2.9831	3.4958	2.8018	2.6032	1.0955		2.1817	2.1766	2.1787	2.1817	2.1679	2.1604	1.5324	1.5270
H9	3.6641	2.7861	2.7469	4.1687	3.5567	3.1929	2.5238	2.1817		4.3310	1.7735	3.7970	3.7796	1.7680	3.4882	1.0941
H10	3.0972	2.7023	4.4837	4.2113	3.4726	3.6496	2.4780	2.1766	4.3310		3.7866	1.7750	1.7725	3.7755	1.0933	3.4805
H11	4.0527	2.8618	2.5796	3.8679	2.5576	2.7822	3.0754	2.1787	1.7735	3.7866		2.5938	3.0940	1.7653	2.7724	1.0938
H12	3.7286	2.7826	3.7250	3.8395	2.4343	3.0517	3.0677	2.1817	3.7970	1.7750	2.5938		1.7678	3.1633	1.0944	2.7955
H13	4.1810	3.4413	4.7860	5.1316	3.9482	4.2682	2.4909	2.1679	3.7796	1.7725	3.0940	1.7678		2.5723	1.0939	2.7650
H14	4.4298	3.4796	3.9562	5.1307	4.0301	4.0681	2.4776	2.1604	1.7680	3.7755	1.7653	3.1633	2.5723		2.7833	1.0938
C15	3.2570	2.4853	3.9352	4.0810	3.0115	3.2844	2.1460	1.5324	3.4882	1.0933	2.7724	1.0944	1.0939	2.7833		2.5271
C16	3.5828	2.5426	2.8748	4.0716	3.0893	3.0110	2.1564	1.5270	1.0941	3.4805	1.0938	2.7955	2.7650	1.0938	2.5271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.029	O1	C2	C8	120.664
C2	C6	H3	109.878	C2	C6	H4	108.845
C2	C6	H5	111.760	C2	C8	H7	105.083
C2	C8	C15	109.059	C2	C8	C16	113.163
H3	C6	H4	108.952	H3	C6	H5	107.382
H4	C6	H5	109.981	C6	C2	C8	118.295
H7	C8	C15	108.341	H7	C8	C16	109.526
C8	C15	H10	110.876	C8	C15	H12	111.213
C8	C15	H13	110.150	C8	C16	H9	111.623
C8	C16	H11	111.402	C8	C16	H14	109.938
H9	C16	H11	108.308	H9	C16	H14	107.814
H10	C15	H12	108.453	H10	C15	H13	108.268
H11	C16	H14	107.602	H12	C15	H13	107.773
C15	C8	C16	111.384

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)