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	hartrees
Energy at 0K	-271.706217
Energy at 298.15K	-271.717539
Nuclear repulsion energy	242.668724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3042	22.54
2	A	3128	3009	8.79
3	A	3127	3008	32.82
4	A	3125	3006	41.72
5	A	3124	3005	39.25
6	A	3117	2999	1.72
7	A	3070	2953	3.61
8	A	3060	2944	3.53
9	A	3047	2931	18.05
10	A	3044	2928	27.47
11	A	1712	1647	126.35
12	A	1555	1495	21.22
13	A	1549	1490	10.60
14	A	1540	1481	7.80
15	A	1535	1477	0.37
16	A	1519	1461	6.35
17	A	1518	1460	6.31
18	A	1466	1410	2.81
19	A	1446	1391	6.54
20	A	1436	1381	32.35
21	A	1379	1327	1.33
22	A	1365	1313	4.98
23	A	1282	1233	53.74
24	A	1213	1167	1.09
25	A	1139	1096	0.06
26	A	1112	1070	31.29
27	A	1038	999	4.97
28	A	995	957	0.27
29	A	986	949	30.19
30	A	965	928	1.57
31	A	906	872	3.91
32	A	722	695	3.03
33	A	625	601	0.00
34	A	537	516	3.44
35	A	500	481	9.08
36	A	340	327	2.58
37	A	280	269	1.51
38	A	249	239	0.45
39	A	231	222	0.07
40	A	202	194	0.21
41	A	77	74	2.19

Atom	x (Å)	y (Å)	z (Å)
O1	1.625	-0.269	-1.120
C2	0.819	-0.042	-0.202
H3	1.965	1.179	1.143
H4	1.952	-0.533	1.555
H5	0.525	0.470	1.913
C6	1.325	0.290	1.193
H7	-0.792	-0.327	-1.518
C8	-0.687	-0.097	-0.451
H9	-0.909	2.066	-0.762
H10	-0.889	-2.203	0.140
H11	-1.288	1.541	0.891
H12	-1.252	-1.057	1.447
H13	-2.411	-1.295	0.130
H14	-2.425	1.213	-0.424
C15	-1.343	-1.233	0.368
C16	-1.361	1.265	-0.167

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2430	2.7080	2.7082	3.3103	2.3984	2.4504	2.4128	3.4639	3.4128	3.9758	3.9357	4.3484	4.3683	3.4576	3.4892
C2	1.2430		2.1476	2.1472	2.1958	1.5203	2.0999	1.5271	2.7824	2.7752	2.8529	2.8350	3.4804	3.4853	2.5332	2.5416
H3	2.7080	2.1476		1.7604	1.7800	1.0959	4.1173	3.3468	3.5603	4.5372	3.2831	3.9297	5.1280	4.6617	4.1666	3.5759
H4	2.7082	2.1472	1.7604		1.7802	1.0958	4.1250	3.3430	4.5060	3.5861	3.9034	3.2483	4.6524	5.1108	3.5713	4.1437
H5	3.3103	2.1958	1.7800	1.7802		1.0918	3.7611	2.7167	3.4293	3.5058	2.3406	2.3895	3.8623	3.8366	2.9628	2.9184
C6	2.3984	1.5203	1.0959	1.0958	1.0918		3.4949	2.6269	3.4592	3.4967	2.9130	2.9196	4.1957	4.1871	3.1813	3.1647
H7	2.4504	2.0999	4.1173	4.1250	3.7611	3.4949		1.0967	2.5125	2.5052	3.0888	3.0879	2.5051	2.4970	2.1638	2.1639
C8	2.4128	1.5271	3.3468	3.3430	2.7167	2.6269	1.0967		2.1965	2.1965	2.2013	2.2007	2.1787	2.1768	1.5466	1.5457
H9	3.4639	2.7824	3.5603	4.5060	3.4293	3.4592	2.5125	2.1965		4.3632	1.7760	3.8406	3.7881	1.7723	3.5140	1.0957
H10	3.4128	2.7752	4.5372	3.5861	3.5058	3.4967	2.5052	2.1965	4.3632		3.8392	1.7760	1.7729	3.7878	1.0955	3.5130
H11	3.9758	2.8529	3.2831	3.9034	2.3406	2.9130	3.0888	2.2013	1.7760	3.8392		2.6565	3.1433	1.7693	2.8229	1.0964
H12	3.9357	2.8350	3.9297	3.2483	2.3895	2.9196	3.0879	2.2007	3.8406	1.7760	2.6565		1.7699	3.1668	1.0966	2.8296
H13	4.3484	3.4804	5.1280	4.6524	3.8623	4.1957	2.5051	2.1787	3.7881	1.7729	3.1433	1.7699		2.5685	1.0960	2.7826
H14	4.3683	3.4853	4.6617	5.1108	3.8366	4.1871	2.4970	2.1768	1.7723	3.7878	1.7693	3.1668	2.5685		2.7893	1.0959
C15	3.4576	2.5332	4.1666	3.5713	2.9628	3.1813	2.1638	1.5466	3.5140	1.0955	2.8229	1.0966	1.0960	2.7893		2.5542
C16	3.4892	2.5416	3.5759	4.1437	2.9184	3.1647	2.1639	1.5457	1.0957	3.5130	1.0964	2.8296	2.7826	1.0959	2.5542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.103	O1	C2	C8	120.809
C2	C6	H3	109.276	C2	C6	H4	109.245
C2	C6	H5	113.398	C2	C8	H7	105.138
C2	C8	C15	111.004	C2	C8	C16	111.608
H3	C6	H4	106.875	H3	C6	H5	108.911
H4	C6	H5	108.929	C6	C2	C8	119.088
H7	C8	C15	108.692	H7	C8	C16	108.761
C8	C15	H10	111.331	C8	C15	H12	111.596
C8	C15	H13	109.892	C8	C16	H9	111.384
C8	C16	H11	111.724	C8	C16	H14	109.813
H9	C16	H11	108.225	H9	C16	H14	107.931
H10	C15	H12	108.232	H10	C15	H13	107.994
H11	C16	H14	107.615	H12	C15	H13	107.653
C15	C8	C16	111.383

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	O	-0.416
2	C	0.366
3	H	0.173
4	H	0.169
5	H	0.156
6	C	-0.482
7	H	0.156
8	C	-0.156
9	H	0.154
10	H	0.144
11	H	0.134
12	H	0.136
13	H	0.143
14	H	0.146
15	C	-0.413
16	C	-0.410

	x	y	z	Total
	2.173	1.777	1.501	3.183
CHELPG
AIM
ESP

	x	y	z
x	8.724	-0.044	-0.183
y	-0.044	7.283	0.171
z	-0.183	0.171	7.881

<r²>	182.236
(<r²>)^1/2	13.499

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

using model chemistry: B3LYP/6-31G

States and conformations

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