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	hartrees
Energy at 0K	-271.769926
Energy at 298.15K	-271.780743
HF Energy	-271.769926
Nuclear repulsion energy	245.067093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3033	10.58
2	A	3131	2995	22.61
3	A	3128	2992	50.46
4	A	3126	2990	42.32
5	A	3123	2987	0.96
6	A	3118	2982	11.03
7	A	3087	2953	2.32
8	A	3053	2921	6.48
9	A	3047	2914	13.40
10	A	3045	2912	26.01
11	A	1839	1759	190.27
12	A	1522	1456	24.07
13	A	1519	1453	6.96
14	A	1507	1442	4.20
15	A	1497	1432	2.67
16	A	1483	1418	10.83
17	A	1470	1406	13.77
18	A	1432	1370	4.91
19	A	1412	1350	8.00
20	A	1398	1337	51.95
21	A	1353	1294	0.85
22	A	1341	1283	1.26
23	A	1271	1215	42.50
24	A	1195	1143	2.15
25	A	1144	1094	0.95
26	A	1106	1058	21.07
27	A	1026	982	1.86
28	A	985	942	0.97
29	A	955	914	18.42
30	A	946	905	1.84
31	A	910	870	4.54
32	A	734	702	4.48
33	A	610	584	0.35
34	A	535	512	7.52
35	A	505	483	5.02
36	A	343	328	1.51
37	A	306	293	1.78
38	A	283	271	0.37
39	A	264	253	0.11
40	A	226	216	0.50
41	A	169	162	0.16
42	A	59	56	3.45

Atom	x (Å)	y (Å)	z (Å)
O1	1.585	-0.865	-0.750
C2	0.821	-0.128	-0.171
H3	1.242	1.902	0.363
H4	2.380	0.707	1.027
H5	0.747	0.909	1.731
C6	1.332	0.906	0.808
H7	-0.793	-0.823	-1.306
C8	-0.682	-0.243	-0.385
H9	-0.925	1.695	-1.364
H10	-0.817	-2.023	0.870
H11	-1.316	1.708	0.364
H12	-1.207	-0.517	1.720
H13	-2.363	-1.213	0.583
H14	-2.428	0.969	-0.788
C15	-1.299	-1.048	0.768
C16	-1.371	1.114	-0.553

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2089	3.0016	2.5017	3.1627	2.3716	2.4426	2.3791	3.6376	3.1199	4.0339	3.7438	4.1816	4.4126	3.2641	3.5624
C2	1.2089		2.1404	2.1357	2.1676	1.5122	2.0920	1.5231	2.7920	2.7127	2.8673	2.8002	3.4477	3.4846	2.4948	2.5479
H3	3.0016	2.1404		1.7776	1.7611	1.0940	3.7883	2.9776	2.7793	4.4607	2.5654	3.6998	4.7696	3.9584	3.9145	2.8791
H4	2.5017	2.1357	1.7776		1.7897	1.0890	4.2247	3.5034	4.1968	4.2065	3.8854	3.8527	5.1363	5.1457	4.0843	4.0899
H5	3.1627	2.1676	1.7611	1.7897		1.0930	3.8201	2.8017	3.6048	3.4322	2.6002	2.4186	3.9363	4.0534	2.9905	3.1214
C6	2.3716	1.5122	1.0940	1.0890	1.0930		3.4597	2.6077	3.2299	3.6327	2.8015	3.0497	4.2653	4.0849	3.2772	3.0327
H7	2.4426	2.0920	3.7883	4.2247	3.8201	3.4597		1.0934	2.5221	2.4855	3.0765	3.0697	2.4870	2.4805	2.1467	2.1565
C8	2.3791	1.5231	2.9776	3.5034	2.8017	2.6077	1.0934		2.1851	2.1822	2.1838	2.1871	2.1686	2.1633	1.5357	1.5308
H9	3.6376	2.7920	2.7793	4.1968	3.6048	3.2299	2.5221	2.1851		4.3393	1.7719	3.8061	3.7837	1.7662	3.4946	1.0933
H10	3.1199	2.7127	4.4607	4.2065	3.4322	3.6327	2.4855	2.1822	4.3393		3.7976	1.7727	1.7694	3.7813	1.0923	3.4886
H11	4.0339	2.8673	2.5654	3.8854	2.6002	2.8015	3.0765	2.1838	1.7719	3.7976		2.6075	3.1105	1.7636	2.7853	1.0939
H12	3.7438	2.8002	3.6998	3.8527	2.4186	3.0497	3.0697	2.1871	3.8061	1.7727	2.6075		1.7653	3.1607	1.0944	2.8022
H13	4.1816	3.4477	4.7696	5.1363	3.9363	4.2653	2.4870	2.1686	3.7837	1.7694	3.1105	1.7653		2.5775	1.0928	2.7726
H14	4.4126	3.4846	3.9584	5.1457	4.0534	4.0849	2.4805	2.1633	1.7662	3.7813	1.7636	3.1607	2.5775		2.7866	1.0928
C15	3.2641	2.4948	3.9145	4.0843	2.9905	3.2772	2.1467	1.5357	3.4946	1.0923	2.7853	1.0944	1.0928	2.7866		2.5344
C16	3.5624	2.5479	2.8791	4.0899	3.1214	3.0327	2.1565	1.5308	1.0933	3.4886	1.0939	2.8022	2.7726	1.0928	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.874	O1	C2	C8	120.674
C2	C6	H3	109.376	C2	C6	H4	109.296
C2	C6	H5	111.599	C2	C8	H7	104.983
C2	C8	C15	109.296	C2	C8	C16	113.086
H3	C6	H4	109.037	H3	C6	H5	107.270
H4	C6	H5	110.209	C6	C2	C8	118.433
H7	C8	C15	108.298	H7	C8	C16	109.400
C8	C15	H10	111.153	C8	C15	H12	111.421
C8	C15	H13	110.041	C8	C16	H9	111.673
C8	C16	H11	111.528	C8	C16	H14	109.962
H9	C16	H11	108.218	H9	C16	H14	107.787
H10	C15	H12	108.325	H10	C15	H13	108.145
H11	C16	H14	107.506	H12	C15	H13	107.626
C15	C8	C16	111.481

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

using model chemistry: wB97X-D/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	-0.299
2	C	0.220
3	H	0.143
4	H	0.150
5	H	0.134
6	C	-0.353
7	H	0.153
8	C	-0.270
9	H	0.131
10	H	0.137
11	H	0.116
12	H	0.112
13	H	0.127
14	H	0.127
15	C	-0.306
16	C	-0.323

	x	y	z	Total
	-1.973	1.660	1.302	2.888
CHELPG
AIM
ESP

	x	y	z
x	9.382	-0.065	-0.017
y	-0.065	8.599	0.338
z	-0.017	0.338	8.024

<r²>	179.104
(<r²>)^1/2	13.383

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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