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	hartrees
Energy at 0K	-270.966083
Energy at 298.15K	-270.976798
HF Energy	-270.082043
Nuclear repulsion energy	244.718381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3044	8.57
2	A	3169	3012	24.30
3	A	3166	3009	17.07
4	A	3165	3008	26.68
5	A	3161	3004	30.61
6	A	3158	3001	2.38
7	A	3106	2952	4.83
8	A	3083	2930	3.96
9	A	3073	2920	12.28
10	A	3072	2919	22.73
11	A	1767	1679	106.11
12	A	1550	1473	27.37
13	A	1546	1469	7.37
14	A	1534	1457	5.21
15	A	1526	1450	1.90
16	A	1513	1438	12.47
17	A	1503	1428	13.89
18	A	1454	1382	8.63
19	A	1432	1361	9.12
20	A	1421	1350	51.70
21	A	1375	1306	0.78
22	A	1357	1290	2.16
23	A	1288	1224	36.67
24	A	1214	1153	2.47
25	A	1159	1101	0.61
26	A	1114	1059	18.32
27	A	1039	987	0.87
28	A	990	941	1.19
29	A	967	919	15.90
30	A	951	903	1.73
31	A	926	880	5.50
32	A	741	704	4.86
33	A	603	573	0.27
34	A	534	508	7.33
35	A	499	475	4.37
36	A	340	323	1.29
37	A	282	268	1.07
38	A	279	265	0.37
39	A	245	233	0.14
40	A	217	206	0.41
41	A	158	150	0.13
42	A	58	56	2.92

Atom	x (Å)	y (Å)	z (Å)
O1	1.599	-0.889	-0.720
C2	0.821	-0.136	-0.161
H3	1.223	1.921	0.315
H4	2.352	0.751	1.032
H5	0.712	0.973	1.709
C6	1.306	0.939	0.792
H7	-0.782	-0.850	-1.302
C8	-0.679	-0.255	-0.388
H9	-0.899	1.672	-1.386
H10	-0.817	-2.006	0.900
H11	-1.306	1.703	0.339
H12	-1.221	-0.483	1.716
H13	-2.366	-1.209	0.582
H14	-2.414	0.960	-0.817
C15	-1.304	-1.036	0.775
C16	-1.358	1.101	-0.573

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2190	3.0187	2.5157	3.1867	2.3912	2.4518	2.3885	3.6394	3.1166	4.0350	3.7493	4.1861	4.4202	3.2689	3.5677
C2	1.2190		2.1490	2.1340	2.1764	1.5166	2.0936	1.5224	2.7799	2.7035	2.8557	2.7956	3.4442	3.4784	2.4903	2.5394
H3	3.0187	2.1490		1.7773	1.7612	1.0945	3.7833	2.9747	2.7310	4.4638	2.5380	3.7031	4.7691	3.9282	3.9159	2.8492
H4	2.5157	2.1340	1.7773		1.7884	1.0895	4.2233	3.4958	4.1553	4.2029	3.8429	3.8420	5.1288	5.1167	4.0772	4.0574
H5	3.1867	2.1764	1.7612	1.7884		1.0931	3.8234	2.7999	3.5581	3.4445	2.5454	2.4199	3.9369	4.0187	2.9944	3.0829
C6	2.3912	1.5166	1.0945	1.0895	1.0931		3.4568	2.6007	3.1851	3.6328	2.7589	3.0440	4.2597	4.0536	3.2731	2.9978
H7	2.4518	2.0936	3.7833	4.2233	3.8234	3.4568		1.0952	2.5260	2.4875	3.0797	3.0716	2.4876	2.4851	2.1496	2.1613
C8	2.3885	1.5224	2.9747	3.4958	2.7999	2.6007	1.0952		2.1813	2.1780	2.1807	2.1844	2.1669	2.1613	1.5335	1.5282
H9	3.6394	2.7799	2.7310	4.1553	3.5581	3.1851	2.5260	2.1813		4.3313	1.7726	3.7903	3.7844	1.7676	3.4875	1.0937
H10	3.1166	2.7035	4.4638	4.2029	3.4445	3.6328	2.4875	2.1780	4.3313		3.7827	1.7745	1.7708	3.7813	1.0929	3.4813
H11	4.0350	2.8557	2.5380	3.8429	2.5454	2.7589	3.0797	2.1807	1.7726	3.7827		2.5843	3.1079	1.7653	2.7727	1.0937
H12	3.7493	2.7956	3.7031	3.8420	2.4199	3.0440	3.0716	2.1844	3.7903	1.7745	2.5843		1.7667	3.1496	1.0940	2.7869
H13	4.1861	3.4442	4.7691	5.1288	3.9369	4.2597	2.4876	2.1669	3.7844	1.7708	3.1079	1.7667		2.5816	1.0934	2.7727
H14	4.4202	3.4784	3.9282	5.1167	4.0187	4.0536	2.4851	2.1613	1.7676	3.7813	1.7653	3.1496	2.5816		2.7840	1.0934
C15	3.2689	2.4903	3.9159	4.0772	2.9944	3.2731	2.1496	1.5335	3.4875	1.0929	2.7727	1.0940	1.0934	2.7840		2.5272
C16	3.5677	2.5394	2.8492	4.0574	3.0829	2.9978	2.1613	1.5282	1.0937	3.4813	1.0937	2.7869	2.7727	1.0934	2.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.497	O1	C2	C8	120.810
C2	C6	H3	109.727	C2	C6	H4	108.837
C2	C6	H5	111.996	C2	C8	H7	105.047
C2	C8	C15	109.159	C2	C8	C16	112.695
H3	C6	H4	108.940	H3	C6	H5	107.241
H4	C6	H5	110.049	C6	C2	C8	117.690
H7	C8	C15	108.573	H7	C8	C16	109.847
C8	C15	H10	110.939	C8	C15	H12	111.380
C8	C15	H13	110.022	C8	C16	H9	111.524
C8	C16	H11	111.482	C8	C16	H14	109.948
H9	C16	H11	108.264	H9	C16	H14	107.839
H10	C15	H12	108.466	H10	C15	H13	108.182
H11	C16	H14	107.633	H12	C15	H13	107.736
C15	C8	C16	111.268

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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