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	hartrees
Energy at 0K	-271.025234
Energy at 298.15K	-271.035940
HF Energy	-270.049685
Nuclear repulsion energy	244.988555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3034	8.91
2	A	3218	2998	21.19
3	A	3214	2994	19.93
4	A	3212	2992	48.45
5	A	3209	2990	19.38
6	A	3205	2986	8.55
7	A	3159	2943	3.66
8	A	3135	2921	5.99
9	A	3125	2911	14.96
10	A	3123	2909	25.68
11	A	1860	1732	163.51
12	A	1563	1456	16.31
13	A	1560	1453	9.13
14	A	1549	1443	3.64
15	A	1542	1436	1.53
16	A	1530	1425	9.06
17	A	1523	1419	10.47
18	A	1477	1376	4.64
19	A	1455	1355	4.65
20	A	1449	1350	37.77
21	A	1397	1301	1.51
22	A	1384	1289	2.08
23	A	1311	1221	39.32
24	A	1229	1145	2.52
25	A	1173	1093	0.68
26	A	1130	1053	12.00
27	A	1051	979	0.60
28	A	1001	933	0.71
29	A	986	919	11.07
30	A	962	896	0.62
31	A	935	871	3.08
32	A	752	701	3.49
33	A	615	573	0.51
34	A	540	503	8.49
35	A	508	473	5.90
36	A	341	318	1.37
37	A	280	261	1.82
38	A	268	250	0.16
39	A	243	226	0.35
40	A	214	199	0.56
41	A	142	132	0.03
42	A	54	50	4.19

Atom	x (Å)	y (Å)	z (Å)
O1	1.596	-0.872	-0.743
C2	0.822	-0.137	-0.163
H3	1.253	1.898	0.350
H4	2.355	0.705	1.059
H5	0.717	0.937	1.719
C6	1.319	0.913	0.813
H7	-0.791	-0.839	-1.297
C8	-0.681	-0.252	-0.385
H9	-0.895	1.671	-1.386
H10	-0.843	-2.005	0.893
H11	-1.301	1.709	0.333
H12	-1.224	-0.486	1.715
H13	-2.375	-1.186	0.581
H14	-2.407	0.967	-0.818
C15	-1.314	-1.031	0.775
C16	-1.355	1.108	-0.574

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2148	2.9977	2.5115	3.1798	2.3842	2.4500	2.3870	3.6171	3.1480	4.0269	3.7603	4.1975	4.4054	3.2864	3.5575
C2	1.2148		2.1428	2.1328	2.1696	1.5170	2.0925	1.5238	2.7774	2.7157	2.8575	2.7983	3.4456	3.4746	2.4985	2.5415
H3	2.9977	2.1428		1.7719	1.7565	1.0899	3.7921	2.9842	2.7713	4.4637	2.5618	3.6990	4.7674	3.9531	3.9185	2.8778
H4	2.5115	2.1328	1.7719		1.7815	1.0851	4.2216	3.4950	4.1796	4.1946	3.8606	3.8278	5.1156	5.1245	4.0689	4.0731
H5	3.1798	2.1696	1.7565	1.7815		1.0887	3.8107	2.7920	3.5743	3.4313	2.5672	2.4066	3.9193	4.0238	2.9820	3.0952
C6	2.3842	1.5170	1.0899	1.0851	1.0887		3.4594	2.6059	3.2104	3.6327	2.7801	3.0391	4.2547	4.0668	3.2736	3.0181
H7	2.4500	2.0925	3.7921	4.2216	3.8107	3.4594		1.0897	2.5134	2.4814	3.0675	3.0626	2.4811	2.4702	2.1453	2.1518
C8	2.3870	1.5238	2.9842	3.4950	2.7920	2.6059	1.0897		2.1783	2.1755	2.1788	2.1811	2.1619	2.1565	1.5341	1.5295
H9	3.6171	2.7774	2.7713	4.1796	3.5743	3.2104	2.5134	2.1783		4.3253	1.7664	3.7914	3.7709	1.7618	3.4850	1.0894
H10	3.1480	2.7157	4.4637	4.1946	3.4313	3.6327	2.4814	2.1755	4.3253		3.7844	1.7682	1.7648	3.7688	1.0885	3.4794
H11	4.0269	2.8575	2.5618	3.8606	2.5672	2.7801	3.0675	2.1788	1.7664	3.7844		2.5956	3.0979	1.7597	2.7760	1.0897
H12	3.7603	2.7983	3.6990	3.8278	2.4066	3.0391	3.0626	2.1811	3.7914	1.7682	2.5956		1.7606	3.1502	1.0901	2.7926
H13	4.1975	3.4456	4.7674	5.1156	3.9193	4.2547	2.4811	2.1619	3.7709	1.7648	3.0979	1.7606		2.5675	1.0888	2.7636
H14	4.4054	3.4746	3.9531	5.1245	4.0238	4.0668	2.4702	2.1565	1.7618	3.7688	1.7597	3.1502	2.5675		2.7786	1.0888
C15	3.2864	2.4985	3.9185	4.0689	2.9820	3.2736	2.1453	1.5341	3.4850	1.0885	2.7760	1.0901	1.0888	2.7786		2.5294
C16	3.5575	2.5415	2.8778	4.0731	3.0952	3.0181	2.1518	1.5295	1.0894	3.4794	1.0897	2.7926	2.7636	1.0888	2.5294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.165	O1	C2	C8	120.874
C2	C6	H3	109.480	C2	C6	H4	108.974
C2	C6	H5	111.691	C2	C8	H7	105.167
C2	C8	C15	109.585	C2	C8	C16	112.687
H3	C6	H4	109.107	H3	C6	H5	107.463
H4	C6	H5	110.083	C6	C2	C8	117.960
H7	C8	C15	108.511	H7	C8	C16	109.329
C8	C15	H10	110.957	C8	C15	H12	111.315
C8	C15	H13	109.861	C8	C16	H9	111.450
C8	C16	H11	111.474	C8	C16	H14	109.751
H9	C16	H11	108.312	H9	C16	H14	107.960
H10	C15	H12	108.510	H10	C15	H13	108.290
H11	C16	H14	107.756	H12	C15	H13	107.802
C15	C8	C16	111.307

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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